GENERAL INFO

Title: Dimethylvinphos_E_CONF42_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384931
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 1.725005
Cl2 C15 1.726757
Cl3 C16 1.714478
P4 O5 1.614705
P4 O8 1.474540
P4 O6 1.588128
P4 O7 1.578550
O5 C10 1.383572
O6 C17 1.434507
O7 C18 1.435306
C9 C12 1.393208
C9 C11 1.393019
C9 C10 1.473052
C10 C16 1.325947
C11 C13 1.386445
C12 C14 1.382322
C12 H19 1.082107
C13 H20 1.081129
C13 C15 1.384333
C14 C15 1.385940
C14 H21 1.080855
C16 H22 1.082116
C17 H23 1.090169
C17 H24 1.089763
C17 H25 1.087071
C18 H28 1.086018
C18 H26 1.088828
C18 H27 1.089784

Solvation input

CPCM Dielectric -0.03187042Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.14264146 Eh
Nuclear Repulsion 2009.09838443 Eh
Electronic Energy -4419.24102589 Eh
One Electron Energy -7317.84250683 Eh
Two Electron Energy 2898.60148094 Eh
Potential Energy -4814.62925404 Eh
Kinetic Energy 2404.48661258 Eh
Virial Ratio 2.00235228
Dispersion correction -0.017300192 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.76594 12.79677 1.03084
y -14.02715 13.35134 -0.67581
z 1.39441 -0.43587 0.95854
μ [Debye] 3.96891

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14264146 Eh
Final Single Point Energy -2410.15994165
CPCM Dielectric -0.03187042 Eh
Nuclear Repulsion 2009.09838443 Eh
Dispersion correction -0.017300192 Eh

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