GENERAL INFO

Title: Dimethylvinphos_Z_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384829
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 1.724958
Cl2 C15 1.726366
Cl3 C16 1.718914
P4 O5 1.619959
P4 O7 1.582680
P4 O8 1.476310
P4 O6 1.578781
O5 C10 1.368287
O6 C17 1.436166
O7 C18 1.436465
C9 C12 1.393212
C9 C11 1.394000
C9 C10 1.477335
C10 C16 1.325539
C11 C13 1.385823
C12 C14 1.382651
C12 H19 1.081959
C13 C15 1.384128
C13 H20 1.081022
C14 C15 1.385669
C14 H21 1.080725
C16 H22 1.080365
C17 H25 1.085956
C17 H24 1.088983
C17 H23 1.088988
C18 H27 1.089101
C18 H28 1.089920
C18 H26 1.085990

Solvation input

CPCM Dielectric -0.02820449Eh

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 -2410.14241727 Eh
Nuclear Repulsion 1990.82790802 Eh
Electronic Energy -4400.97032529 Eh
One Electron Energy -7281.63900028 Eh
Two Electron Energy 2880.66867499 Eh
Potential Energy -4814.63695587 Eh
Kinetic Energy 2404.49453860 Eh
Virial Ratio 2.00234888
Dispersion correction -0.017211091 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.94338 10.21200 0.26863
y 8.98109 -8.76203 0.21906
z 8.29745 -8.35622 -0.05877
μ [Debye] 0.89362

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14241727 Eh
Final Single Point Energy -2410.15962837
CPCM Dielectric -0.02820449 Eh
Nuclear Repulsion 1990.82790802 Eh
Dispersion correction -0.017211091 Eh

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