GENERAL INFO

Title: Dimethylvinphos_Z_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384880
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 1.728983
Cl2 C15 1.726835
Cl3 C16 1.714748
P4 O6 1.583007
P4 O8 1.471879
P4 O5 1.615978
P4 O7 1.586651
O5 C10 1.373057
O6 C17 1.433605
O7 C18 1.433453
C9 C10 1.474042
C9 C12 1.394691
C9 C11 1.393928
C10 C16 1.326574
C11 C13 1.387040
C12 C14 1.381360
C12 H19 1.082285
C13 H20 1.081224
C13 C15 1.383466
C14 C15 1.386085
C14 H21 1.081080
C16 H22 1.080570
C17 H23 1.089692
C17 H25 1.090261
C17 H24 1.086821
C18 H27 1.087166
C18 H26 1.089314
C18 H28 1.089456

Solvation input

CPCM Dielectric -0.02501373Eh

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 -2410.15394818 Eh
Nuclear Repulsion 1979.15873590 Eh
Electronic Energy -4389.31268407 Eh
One Electron Energy -7258.28795847 Eh
Two Electron Energy 2868.97527439 Eh
Potential Energy -4814.64367985 Eh
Kinetic Energy 2404.48973168 Eh
Virial Ratio 2.00235568
Dispersion correction -0.016156858 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.62698 12.10113 0.47414
y 9.85565 -9.47865 0.37700
z 2.67093 -3.97650 -1.30557
μ [Debye] 3.65829

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15394818 Eh
Final Single Point Energy -2410.17010503
CPCM Dielectric -0.02501373 Eh
Nuclear Repulsion 1979.1587359 Eh
Dispersion correction -0.016156858 Eh

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