GENERAL INFO

Title: Dimethylvinphos_E_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384992
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 1.725648
Cl2 C15 1.726121
Cl3 C16 1.718263
P4 O7 1.589145
P4 O8 1.471724
P4 O6 1.580579
P4 O5 1.617795
O5 C10 1.376097
O6 C17 1.433581
O7 C18 1.434357
C9 C11 1.392358
C9 C10 1.473164
C9 C12 1.391706
C10 C16 1.326416
C11 C13 1.384167
C12 H19 1.081909
C12 C14 1.383582
C13 C15 1.385607
C13 H20 1.081377
C14 C15 1.385514
C14 H21 1.081116
C16 H22 1.082362
C17 H23 1.090130
C17 H24 1.089642
C17 H25 1.086807
C18 H27 1.089081
C18 H28 1.086665
C18 H26 1.090012

Solvation input

CPCM Dielectric -0.02830072Eh

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 -2410.15256454 Eh
Nuclear Repulsion 1988.38728367 Eh
Electronic Energy -4398.53984820 Eh
One Electron Energy -7277.11005126 Eh
Two Electron Energy 2878.57020306 Eh
Potential Energy -4814.64535471 Eh
Kinetic Energy 2404.49279018 Eh
Virial Ratio 2.00235383
Dispersion correction -0.016780142 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.30279 19.58775 -1.71503
y -5.24797 6.13307 0.88510
z -9.07529 7.07167 -2.00362
μ [Debye] 7.07115

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15256454 Eh
Final Single Point Energy -2410.16934468
CPCM Dielectric -0.02830072 Eh
Nuclear Repulsion 1988.38728367 Eh
Dispersion correction -0.016780142 Eh

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