GENERAL INFO

Title: Chlorfenvinphos_CONF388_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385880
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H14Cl3O4P
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 C13 1.726439
Cl2 C19 1.726222
Cl3 C20 1.717931
P4 O6 1.576304
P4 O7 1.578598
P4 O5 1.629147
P4 O8 1.476144
O5 C10 1.381316
O6 C11 1.449648
O7 C12 1.449385
C9 C10 1.473782
C9 C14 1.391368
C9 C13 1.392104
C10 C20 1.325613
C11 C15 1.506695
C11 H22 1.090530
C11 H21 1.088756
C12 C16 1.505206
C12 H24 1.091273
C12 H23 1.090018
C13 C17 1.384294
C14 H25 1.081506
C14 C18 1.383278
C15 H26 1.090240
C15 H27 1.089407
C15 H28 1.089706
C16 H31 1.089956
C16 H29 1.089828
C16 H30 1.089722
C17 H32 1.080985
C17 C19 1.385750
C18 C19 1.385398
C18 H33 1.080788
C20 H34 1.082131

Solvation input

CPCM Dielectric -0.03101576Eh

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 -2488.79007582 Eh
Nuclear Repulsion 2290.16861901 Eh
Electronic Energy -4778.95869483 Eh
One Electron Energy -7984.63534312 Eh
Two Electron Energy 3205.67664829 Eh
Potential Energy -4971.50882227 Eh
Kinetic Energy 2482.71874645 Eh
Virial Ratio 2.00244544
Dispersion correction -0.020124554 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.81747 -32.88918 1.92829
y 8.93603 -8.90988 0.02616
z -13.04891 13.89705 0.84814
μ [Debye] 5.35488

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79007582 Eh
Final Single Point Energy -2488.81020037
CPCM Dielectric -0.03101576 Eh
Nuclear Repulsion 2290.16861901 Eh
Dispersion correction -0.020124554 Eh

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