GENERAL INFO

Title: vinclozolin_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397389
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 1.726240
Cl2 C16 1.726215
O3 C10 1.324696
O3 C7 1.445815
O4 C8 1.200289
O5 C10 1.194689
N6 C10 1.387545
N6 C11 1.413750
N6 C8 1.372071
C7 C8 1.517049
C7 C9 1.516930
C7 C12 1.502294
C9 H19 1.090243
C9 H20 1.089123
C9 H21 1.089857
C11 C13 1.385979
C11 C14 1.385687
C12 C17 1.324735
C12 H22 1.085340
C13 C16 1.384285
C13 H23 1.081612
C14 C15 1.384731
C14 H24 1.081279
C15 C18 1.385039
C16 C18 1.385606
C17 H26 1.081998
C17 H25 1.081962
C18 H27 1.081252

Solvation input

CPCM Dielectric -0.02622998Eh

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 -1663.64812096 Eh
Nuclear Repulsion 1523.21489798 Eh
Electronic Energy -3186.86301894 Eh
One Electron Energy -5309.31281276 Eh
Two Electron Energy 2122.44979382 Eh
Potential Energy -3322.96464404 Eh
Kinetic Energy 1659.31652308 Eh
Virial Ratio 2.00261047
Dispersion correction -0.013698291 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.55271 26.29823 -1.25448
y 0.32059 -0.01555 0.30504
z 3.90986 -3.20750 0.70235
μ [Debye] 3.73572

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1663.64812096 Eh
Final Single Point Energy -1663.66181925
CPCM Dielectric -0.02622998 Eh
Nuclear Repulsion 1523.21489798 Eh
Dispersion correction -0.013698291 Eh

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