GENERAL INFO

Title: Dimethylvinphos_E_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384965
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 1.725593
Cl2 C15 1.727204
Cl3 C16 1.714868
P4 O6 1.579877
P4 O8 1.471132
P4 O5 1.619026
P4 O7 1.588048
O5 C10 1.379332
O6 C17 1.432920
O7 C18 1.433016
C9 C11 1.391868
C9 C12 1.392108
C9 C10 1.474698
C10 C16 1.325994
C11 C13 1.385540
C12 C14 1.382751
C12 H19 1.082489
C13 H20 1.081221
C13 C15 1.384457
C14 C15 1.385986
C14 H21 1.081148
C16 H22 1.082414
C17 H25 1.089979
C17 H24 1.087037
C17 H23 1.089826
C18 H27 1.088761
C18 H26 1.090031
C18 H28 1.087062

Solvation input

CPCM Dielectric -0.02703522Eh

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 -2410.15154864 Eh
Nuclear Repulsion 1996.87068949 Eh
Electronic Energy -4407.02223813 Eh
One Electron Energy -7293.77704511 Eh
Two Electron Energy 2886.75480699 Eh
Potential Energy -4814.64646559 Eh
Kinetic Energy 2404.49491695 Eh
Virial Ratio 2.00235252
Dispersion correction -0.016791165 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.82673 16.79684 -0.02989
y -11.41090 10.11099 -1.29990
z -7.86769 5.64364 -2.22406
μ [Debye] 6.54831

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15154864 Eh
Final Single Point Energy -2410.1683398
CPCM Dielectric -0.02703522 Eh
Nuclear Repulsion 1996.87068949 Eh
Dispersion correction -0.016791165 Eh

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