GENERAL INFO

Title: Dimethylvinphos_E_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384980
Program: Orca 5.0.2 - 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 1.727294
Cl2 C15 1.727050
Cl3 C16 1.721345
P4 O5 1.626150
P4 O8 1.470593
P4 O7 1.579600
P4 O6 1.580519
O5 C10 1.368701
O6 C17 1.434702
O7 C18 1.433317
C9 C10 1.475465
C9 C12 1.389851
C9 C11 1.391012
C10 C16 1.328552
C11 C13 1.384521
C12 C14 1.384004
C12 H19 1.081988
C13 C15 1.384828
C13 H20 1.081210
C14 H21 1.080788
C14 C15 1.385415
C16 H22 1.081167
C17 H24 1.086233
C17 H25 1.089275
C17 H23 1.089738
C18 H28 1.086848
C18 H27 1.089308
C18 H26 1.089642

Solvation input

CPCM Dielectric -0.02439657Eh

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 -2410.15282851 Eh
Nuclear Repulsion 1935.58840345 Eh
Electronic Energy -4345.74123196 Eh
One Electron Energy -7170.73806229 Eh
Two Electron Energy 2824.99683033 Eh
Potential Energy -4814.63342227 Eh
Kinetic Energy 2404.48059376 Eh
Virial Ratio 2.00235903
Dispersion correction -0.015180619 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.99003 18.10861 0.11859
y -8.07143 6.43513 -1.63630
z -4.32748 4.84937 0.52189
μ [Debye] 4.37596

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15282851 Eh
Final Single Point Energy -2410.16800913
CPCM Dielectric -0.02439657 Eh
Nuclear Repulsion 1935.58840345 Eh
Dispersion correction -0.015180619 Eh

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