GENERAL INFO

Title: Dimethylvinphos_E_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384974
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 1.726339
Cl2 C15 1.727158
Cl3 C16 1.716791
P4 O6 1.583604
P4 O5 1.614456
P4 O7 1.584991
P4 O8 1.474135
O5 C10 1.375112
O6 C17 1.434932
O7 C18 1.434845
C9 C11 1.392783
C9 C10 1.472433
C9 C12 1.391513
C10 C16 1.328337
C11 C13 1.384468
C12 H19 1.081965
C12 C14 1.382771
C13 H20 1.081062
C13 C15 1.384815
C14 H21 1.081056
C14 C15 1.385338
C16 H22 1.082450
C17 H23 1.090001
C17 H24 1.087138
C17 H25 1.089558
C18 H28 1.089859
C18 H27 1.090288
C18 H26 1.086802

Solvation input

CPCM Dielectric -0.02336850Eh

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 -2410.15216310 Eh
Nuclear Repulsion 1968.59418195 Eh
Electronic Energy -4378.74634505 Eh
One Electron Energy -7237.98232776 Eh
Two Electron Energy 2859.23598271 Eh
Potential Energy -4814.65092024 Eh
Kinetic Energy 2404.49875714 Eh
Virial Ratio 2.00235118
Dispersion correction -0.015626197 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.40400 17.99418 -1.40982
y -10.06261 9.93182 -0.13079
z -4.60162 4.22997 -0.37165
μ [Debye] 3.72078

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.1521631 Eh
Final Single Point Energy -2410.1677893
CPCM Dielectric -0.0233685 Eh
Nuclear Repulsion 1968.59418195 Eh
Dispersion correction -0.015626197 Eh

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