GENERAL INFO

Title: Dimethylvinphos_Z_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384884
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
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 C11 1.726779
Cl2 C15 1.726203
Cl3 C16 1.716951
P4 O5 1.620467
P4 O7 1.583981
P4 O6 1.585190
P4 O8 1.472949
O5 C10 1.370273
O6 C17 1.435721
O7 C18 1.436202
C9 C11 1.395437
C9 C12 1.395346
C9 C10 1.474575
C10 C16 1.326344
C11 C13 1.386699
C12 H19 1.082082
C12 C14 1.381541
C13 C15 1.383705
C13 H20 1.081283
C14 H21 1.081055
C14 C15 1.385578
C16 H22 1.080088
C17 H24 1.085909
C17 H25 1.089703
C17 H23 1.088936
C18 H27 1.089967
C18 H26 1.086513
C18 H28 1.088997

Solvation input

CPCM Dielectric -0.02368796Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.15406232 Eh
Nuclear Repulsion 1968.41507955 Eh
Electronic Energy -4378.56914186 Eh
One Electron Energy -7237.38195663 Eh
Two Electron Energy 2858.81281477 Eh
Potential Energy -4814.64854182 Eh
Kinetic Energy 2404.49447950 Eh
Virial Ratio 2.00235375
Dispersion correction -0.015817714 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.30564 13.76551 -0.54012
y 6.86065 -7.04869 -0.18803
z 10.50358 -9.37535 1.12824
μ [Debye] 3.21516

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15406232 Eh
Final Single Point Energy -2410.16988003
CPCM Dielectric -0.02368796 Eh
Nuclear Repulsion 1968.41507955 Eh
Dispersion correction -0.015817714 Eh

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