GENERAL INFO

Title: vinclozolin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397391
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H9Cl2NO3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 1.726378
Cl2 C16 1.726197
O3 C10 1.327159
O3 C7 1.429660
O4 C8 1.199391
O5 C10 1.193936
N6 C11 1.413151
N6 C10 1.387193
N6 C8 1.374932
C7 C9 1.517895
C7 C8 1.519837
C7 C12 1.502374
C9 H20 1.089302
C9 H21 1.090176
C9 H19 1.088862
C11 C13 1.386579
C11 C14 1.386687
C12 H22 1.084835
C12 C17 1.324552
C13 C16 1.384619
C13 H23 1.081278
C14 H24 1.081153
C14 C15 1.384263
C15 C18 1.385607
C16 C18 1.385058
C17 H26 1.082105
C17 H25 1.082070
C18 H27 1.081250

Solvation input

CPCM Dielectric -0.02442034Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1663.65000027 Eh
Nuclear Repulsion 1520.95137145 Eh
Electronic Energy -3184.60137171 Eh
One Electron Energy -5304.73535099 Eh
Two Electron Energy 2120.13397928 Eh
Potential Energy -3322.96310016 Eh
Kinetic Energy 1659.31309989 Eh
Virial Ratio 2.00261367
Dispersion correction -0.013523296 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.37932 27.14498 -1.23434
y 1.32717 -0.80635 0.52082
z 1.93801 -1.45327 0.48475
μ [Debye] 3.62135

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1663.65000027 Eh
Final Single Point Energy -1663.66352356
CPCM Dielectric -0.02442034 Eh
Nuclear Repulsion 1520.95137145 Eh
Dispersion correction -0.013523296 Eh

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