GENERAL INFO

Title: vinclozolin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270756
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H9Cl2NO3
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C15 1.725991
Cl2 C16 1.725938
O3 C7 1.431204
O3 C10 1.326855
O4 C8 1.201464
O5 C10 1.196462
N6 C11 1.413903
N6 C10 1.385368
N6 C8 1.372815
C7 C8 1.518621
C7 C9 1.517659
C7 C12 1.502069
C9 H21 1.089830
C9 H20 1.089132
C9 H19 1.088551
C11 C14 1.386041
C11 C13 1.385843
C12 C17 1.324352
C12 H22 1.084315
C13 C16 1.384537
C13 H23 1.081277
C14 C15 1.384041
C14 H24 1.081106
C15 C18 1.385722
C16 C18 1.385110
C17 H26 1.081813
C17 H25 1.081600
C18 H27 1.081080

Solvation input

CPCM Dielectric -0.02989502Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1663.64292884 Eh
Nuclear Repulsion 1521.35535360 Eh
Electronic Energy -3184.99828244 Eh
One Electron Energy -5305.51533012 Eh
Two Electron Energy 2120.51704768 Eh
Potential Energy -3322.95545925 Eh
Kinetic Energy 1659.31253042 Eh
Virial Ratio 2.00260975
Dispersion correction -0.013559789 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.24988 26.99503 -1.25486
y 1.31150 -0.78024 0.53126
z 2.02580 -1.50052 0.52527
μ [Debye] 3.71208

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1663.64292884 Eh
CPCM Dielectric -0.02989502 Eh
Nuclear Repulsion 1521.3553536 Eh
Dispersion correction -0.013559789 Eh

Report data Creative Commons License
This HTML file Creative Commons License