H v tn: on Th Ti

Lp: Cao hc Ha K22

Chuyn ngnh: Ha phn tch

BI KIM TRA IU KIN MN

TNH TON HA LNG T
( S: 055)

1. Thit k phn t bng HyperChem.

+ V phn t:
-Chn nguyn t: Build Defauelt element.
- V cu trc phn t.
- Quay phn t.
- Phng to, thu nh phn t.
+ Chuyn cu trc 3 chiu: Nhp chut vo menu: Build AddH Model Build.
*Hnh nh phn t thu c sau khi thit k bng HyperChem:

2. Tnh cc thng s lng t, thng s cu to ca phn t, ph dao ng.

a. Chn phng php tnh.

- Set upSemi-empiricalPM3Options
t: Convergency limit ( t): 0,01
Interraction limit (gii hn t): 50.
UHF
OK
- ComputerGeometry Optimization.
b. Cc kt qu tnh ton c tng hp nh sau:
+ ENERGIES AND GRADIENT
Total Energy

-91015.0369051 (kcal/mol)

Total Energy

-145.041675742 (a.u.)

Binding Energy

-4553.9055091 (kcal/mol)

Isolated Atomic Energy

-86461.1313960 (kcal/mol)

Electronic Energy

-661177.0509818 (kcal/mol)

Core Core Interaction

570162.0140768 (kcal/mol)

Heat of Formation

-116.5175091 (kcal/mol)

Gradient

0.0751672 (kcal/mol/Ang)

+ Tnh im n ( nng lng tng cng).

Dipole (Debyes)

Total

Point-Chg.

0.105

0.659

-1.771

1.892

sp Hybrid

-0.156

0.681

-0.189

0.723

pd Hybrid

0.000

0.000

0.000

0.000

Sum
-0.051
+ Cc thng s QSAR.

1.340

-1.959

2.374

Computer Computer QSAR properties

*QSAR Properties:
+in tch ring phn (Computer charge ):

Net Charge of molecule 1 = 0.000 e

Atomic contributions:
Atom 1 (C):

0.023 e

Atom 16 (C):

-0.026 e Atom 31 (H):

0.024 e

Atom 2 (C):

0.080 e

Atom 17 (O):

-0.059 e Atom 32 (H):

0.024 e

Atom 3 (C):

0.031 e

Atom 18 (C):

-0.059 e Atom 33 (H):

0.024 e

Atom 4 (C):

0.011 e

Atom 19 (C):

0.263 e Atom 34 (H):

0.024 e

Atom 5 (C):

0.141 e

Atom 20 (O):

-0.191 e Atom 35 (H):

0.024 e

Atom 6 (C):

0.139 e

Atom 21 (O):

-0.342 e Atom 36 (H):

0.024 e

Atom 7 (O):

-0.342 e

Atom 22 (C):

0.059 e Atom 37 (H):

0.024 e

Atom 8 (C):

0.149 e

Atom 23 (Cl):

-0.116 e Atom 38 (H):

0.024 e

Atom 9 (O):

-0.342 e

Atom 24 (H):

0.036 e Atom 39 (H):

0.024 e

Atom 10 (C):

-0.023 e

Atom 25 (H):

0.034 e Atom 40 (H):

0.024 e

Atom 11 (C):

-0.023 e

Atom 26 (H):

0.088 e Atom 41 (H):

0.024 e

Atom 12 (C):

0.031 e

Atom 27 (H):

0.088 e Atom 42 (H):

0.024 e

Atom 13 (C):

-0.028 e

Atom 28 (H):

0.032 e Atom 43 (H):

0.057 e

Atom 14 (C):

-0.059 e

Atom 29 (H):

0.037 e Atom 44 (H):

0.057 e

Atom 15 (C):

-0.059 e

Atom 30 (H):

0.031 e

+Cc thng s QSAR khc:

- in tch b mt (Surface Area)
Surface Area (Approx) of molecule 1 = 543.265
Surface Area (Grid) of molecule 1 = 575.511
- Th tch
Volume of molecule 1 = 975.558

- Nng lng hydrat ha

Hydration Energy of molecule 1 = -4.216 kcal/mol
- Log P
Log P of molecule 1 = 1.324
- H s khc x (Refractivity)
Refractivity of molecule 1 = 92.042
- H s phn cc (Polarizability)
Polarizability of molecule 1= 34.639
- Khi lng
Mass of molecule 1 = 336.815 amu
c. Chp ph v xem dao ng phn t.
- Computer Vibration, Rotation analysis.
- Xem kt qu: ComputerVibration Spectum :
Frequency (tn s)
Intensity (cng )
+ Hnh nh ph thu c:

+ Kt qu thu c t ph (ng vi pic c cng ln nht):

Frequency (tn s): 1974,54

Intensity (cng ): 14,359