GENERAL INFO

Title: Dimethylvinphos_Z_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384838
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 1.724365
Cl2 C15 1.726693
Cl3 C16 1.717163
P4 O6 1.577855
P4 O5 1.621563
P4 O8 1.474891
P4 O7 1.586756
O5 C10 1.371464
O6 C17 1.436488
O7 C18 1.436535
C9 C11 1.393929
C9 C12 1.391011
C9 C10 1.474072
C10 C16 1.325638
C11 C13 1.382947
C12 C14 1.384927
C12 H19 1.081617
C13 C15 1.386869
C13 H20 1.081073
C14 H21 1.080841
C14 C15 1.384269
C16 H22 1.080387
C17 H25 1.086147
C17 H23 1.089339
C17 H24 1.088821
C18 H28 1.089202
C18 H26 1.089458
C18 H27 1.086184

Solvation input

CPCM Dielectric -0.03103434Eh

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 -2410.14508724 Eh
Nuclear Repulsion 2003.22964308 Eh
Electronic Energy -4413.37473032 Eh
One Electron Energy -7306.34873724 Eh
Two Electron Energy 2892.97400692 Eh
Potential Energy -4814.64074499 Eh
Kinetic Energy 2404.49565775 Eh
Virial Ratio 2.00234953
Dispersion correction -0.017549986 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.76746 6.54367 0.77621
y 9.60428 -8.58977 1.01451
z -6.01681 7.10079 1.08397
μ [Debye] 4.25835

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14508724 Eh
Final Single Point Energy -2410.16263723
CPCM Dielectric -0.03103434 Eh
Nuclear Repulsion 2003.22964308 Eh
Dispersion correction -0.017549986 Eh

Report data Creative Commons License
This HTML file Creative Commons License