GENERAL INFO

Title: vinclozolin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270753
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 1.725787
Cl2 C16 1.725956
O3 C7 1.447481
O3 C10 1.325023
O4 C8 1.201900
O5 C10 1.197150
N6 C11 1.414021
N6 C10 1.386418
N6 C8 1.372086
C7 C9 1.518272
C7 C8 1.515745
C7 C12 1.501285
C9 H19 1.090008
C9 H21 1.089357
C9 H20 1.088869
C11 C13 1.386239
C11 C14 1.385948
C12 C17 1.325016
C12 H22 1.085182
C13 C16 1.384094
C13 H23 1.081570
C14 C15 1.384553
C14 H24 1.081041
C15 C18 1.384847
C16 C18 1.385624
C17 H26 1.082580
C17 H25 1.081802
C18 H27 1.081131

Solvation input

CPCM Dielectric -0.03169996Eh

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 -1663.64115822 Eh
Nuclear Repulsion 1523.67892241 Eh
Electronic Energy -3187.32008063 Eh
One Electron Energy -5310.22896976 Eh
Two Electron Energy 2122.90888912 Eh
Potential Energy -3322.94756880 Eh
Kinetic Energy 1659.30641058 Eh
Virial Ratio 2.00261239
Dispersion correction -0.013699323 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.40481 26.10703 -1.29778
y 0.15250 0.11252 0.26502
z 3.87091 -3.10565 0.76525
μ [Debye] 3.88827

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1663.64115822 Eh
CPCM Dielectric -0.03169996 Eh
Nuclear Repulsion 1523.67892241 Eh
Dispersion correction -0.013699323 Eh

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