GENERAL INFO

Title: Dimethylvinphos_E_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384982
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 1.722341
Cl2 C15 1.727010
Cl3 C16 1.717192
P4 O8 1.470277
P4 O7 1.589729
P4 O5 1.615938
P4 O6 1.579987
O5 C10 1.373553
O6 C17 1.431823
O7 C18 1.432862
C9 C10 1.477745
C9 C12 1.391657
C9 C11 1.391970
C10 C16 1.325946
C11 C13 1.385210
C12 H19 1.081790
C12 C14 1.383459
C13 C15 1.385178
C13 H20 1.081182
C14 C15 1.385822
C14 H21 1.081151
C16 H22 1.082291
C17 H25 1.090070
C17 H23 1.089746
C17 H24 1.087133
C18 H28 1.090681
C18 H27 1.087341
C18 H26 1.089512

Solvation input

CPCM Dielectric -0.02676053Eh

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 -2410.15026298 Eh
Nuclear Repulsion 1997.19660077 Eh
Electronic Energy -4407.34686375 Eh
One Electron Energy -7294.82799629 Eh
Two Electron Energy 2887.48113254 Eh
Potential Energy -4814.64229543 Eh
Kinetic Energy 2404.49203245 Eh
Virial Ratio 2.00235319
Dispersion correction -0.017060297 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.69850 19.94386 -1.75464
y -10.48694 10.04353 -0.44342
z -7.52332 5.29318 -2.23014
μ [Debye] 7.30027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15026298 Eh
Final Single Point Energy -2410.16732327
CPCM Dielectric -0.02676053 Eh
Nuclear Repulsion 1997.19660077 Eh
Dispersion correction -0.017060297 Eh

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