GENERAL INFO

Title: Dimethylvinphos_E_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384991
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 1.724252
Cl2 C15 1.726533
Cl3 C16 1.716991
P4 O7 1.591000
P4 O8 1.470548
P4 O6 1.581257
P4 O5 1.618150
O5 C10 1.376054
O6 C17 1.433343
O7 C18 1.432986
C9 C11 1.392297
C9 C10 1.474457
C9 C12 1.391518
C10 C16 1.326324
C11 C13 1.384172
C12 H19 1.081891
C12 C14 1.383672
C13 C15 1.385402
C13 H20 1.081322
C14 C15 1.385600
C14 H21 1.081134
C16 H22 1.082396
C17 H23 1.090159
C17 H24 1.089615
C17 H25 1.086983
C18 H26 1.089527
C18 H27 1.087202
C18 H28 1.090314

Solvation input

CPCM Dielectric -0.02801232Eh

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 -2410.15247534 Eh
Nuclear Repulsion 1990.08654220 Eh
Electronic Energy -4400.23901755 Eh
One Electron Energy -7280.58570727 Eh
Two Electron Energy 2880.34668973 Eh
Potential Energy -4814.64482666 Eh
Kinetic Energy 2404.49235132 Eh
Virial Ratio 2.00235398
Dispersion correction -0.016804108 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.55932 19.75815 -1.80116
y -5.27096 6.11923 0.84827
z -9.05097 7.10075 -1.95021
μ [Debye] 7.08386

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15247534 Eh
Final Single Point Energy -2410.16927945
CPCM Dielectric -0.02801232 Eh
Nuclear Repulsion 1990.0865422 Eh
Dispersion correction -0.016804108 Eh

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