GENERAL INFO

Title: Dimethylvinphos_Z_CONF98_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384860
Program: Orca 5.0.4 - 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 1.728196
Cl2 C15 1.726405
Cl3 C16 1.716156
P4 O7 1.583612
P4 O5 1.620496
P4 O8 1.474384
P4 O6 1.581666
O5 C10 1.371215
O6 C17 1.434061
O7 C18 1.434261
C9 C11 1.393014
C9 C12 1.394247
C9 C10 1.475411
C10 C16 1.325158
C11 C13 1.387073
C12 C14 1.381163
C12 H19 1.082345
C13 C15 1.383198
C13 H20 1.081170
C14 H21 1.081001
C14 C15 1.386685
C16 H22 1.080748
C17 H23 1.089134
C17 H25 1.086689
C17 H24 1.089844
C18 H28 1.090037
C18 H26 1.090461
C18 H27 1.087304

Solvation input

CPCM Dielectric -0.02472395Eh

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 -2410.15336425 Eh
Nuclear Repulsion 1975.57603304 Eh
Electronic Energy -4385.72939729 Eh
One Electron Energy -7251.88749057 Eh
Two Electron Energy 2866.15809328 Eh
Potential Energy -4814.64910468 Eh
Kinetic Energy 2404.49574042 Eh
Virial Ratio 2.00235294
Dispersion correction -0.015944493 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.46990 12.10295 -0.36695
y 5.88789 -5.96533 -0.07744
z 10.04005 -9.76154 0.27851
μ [Debye] 1.18738

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15336425 Eh
Final Single Point Energy -2410.16930875
CPCM Dielectric -0.02472395 Eh
Nuclear Repulsion 1975.57603304 Eh
Dispersion correction -0.015944493 Eh

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