GENERAL INFO

Title: Dimethylvinphos_E_CONF70_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384961
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 1.724595
Cl2 C15 1.726499
Cl3 C16 1.716172
P4 O8 1.471873
P4 O5 1.618206
P4 O7 1.580060
P4 O6 1.588247
O5 C10 1.375158
O6 C17 1.435116
O7 C18 1.432466
C9 C12 1.394046
C9 C10 1.473724
C9 C11 1.393182
C10 C16 1.327842
C11 C13 1.387163
C12 H19 1.082310
C12 C14 1.381974
C13 C15 1.383784
C13 H20 1.081353
C14 C15 1.386091
C14 H21 1.081092
C16 H22 1.082549
C17 H24 1.086853
C17 H23 1.089900
C17 H25 1.089207
C18 H27 1.089933
C18 H28 1.089830
C18 H26 1.087126

Solvation input

CPCM Dielectric -0.02634057Eh

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 -2410.15162582 Eh
Nuclear Repulsion 1941.23433921 Eh
Electronic Energy -4351.38596503 Eh
One Electron Energy -7181.80676008 Eh
Two Electron Energy 2830.42079505 Eh
Potential Energy -4814.62356934 Eh
Kinetic Energy 2404.47194352 Eh
Virial Ratio 2.00236213
Dispersion correction -0.015395484 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.20450 22.04867 -0.15583
y -5.06700 4.82101 -0.24599
z -12.09053 9.50618 -2.58436
μ [Debye] 6.61048

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15162582 Eh
Final Single Point Energy -2410.1670213
CPCM Dielectric -0.02634057 Eh
Nuclear Repulsion 1941.23433921 Eh
Dispersion correction -0.015395484 Eh

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