GENERAL INFO

Title: Dimethylvinphos_E_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384952
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 1.724980
Cl2 C15 1.726048
Cl3 C16 1.717531
P4 O7 1.587363
P4 O8 1.474146
P4 O6 1.579340
P4 O5 1.617662
O5 C10 1.380958
O6 C17 1.436556
O7 C18 1.435948
C9 C11 1.392293
C9 C10 1.473510
C9 C12 1.391547
C10 C16 1.325797
C11 C13 1.383859
C12 H19 1.081758
C12 C14 1.383796
C13 C15 1.385672
C13 H20 1.081136
C14 C15 1.385429
C14 H21 1.080839
C16 H22 1.082139
C17 H23 1.089347
C17 H24 1.088882
C17 H25 1.086207
C18 H26 1.088859
C18 H27 1.086173
C18 H28 1.089253

Solvation input

CPCM Dielectric -0.03474926Eh

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 -2410.14340698 Eh
Nuclear Repulsion 1991.20307516 Eh
Electronic Energy -4401.34648214 Eh
One Electron Energy -7282.97676993 Eh
Two Electron Energy 2881.63028778 Eh
Potential Energy -4814.63650931 Eh
Kinetic Energy 2404.49310232 Eh
Virial Ratio 2.00234989
Dispersion correction -0.016845634 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.48919 19.60321 -1.88598
y -5.19335 6.14613 0.95278
z -9.01287 6.90744 -2.10543
μ [Debye] 7.58187

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14340698 Eh
Final Single Point Energy -2410.16025262
CPCM Dielectric -0.03474926 Eh
Nuclear Repulsion 1991.20307516 Eh
Dispersion correction -0.016845634 Eh

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