GENERAL INFO

Title: Dimethylvinphos_E_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384951
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 1.724049
Cl2 C15 1.726396
Cl3 C16 1.716546
P4 O8 1.474400
P4 O7 1.578509
P4 O6 1.585992
P4 O5 1.619060
O5 C10 1.378951
O6 C17 1.435679
O7 C18 1.434941
C9 C11 1.391799
C9 C12 1.390701
C9 C10 1.474043
C10 C16 1.326038
C11 C13 1.383492
C12 H19 1.081730
C12 C14 1.383912
C13 C15 1.386039
C13 H20 1.080976
C14 C15 1.385430
C14 H21 1.080806
C16 H22 1.082112
C17 H23 1.085825
C17 H25 1.088852
C17 H24 1.088826
C18 H26 1.089153
C18 H28 1.089065
C18 H27 1.086309

Solvation input

CPCM Dielectric -0.02921746Eh

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 -2410.14253828 Eh
Nuclear Repulsion 2008.18682099 Eh
Electronic Energy -4418.32935926 Eh
One Electron Energy -7316.37875776 Eh
Two Electron Energy 2898.04939850 Eh
Potential Energy -4814.64609393 Eh
Kinetic Energy 2404.50355566 Eh
Virial Ratio 2.00234518
Dispersion correction -0.017769805 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.43863 13.79587 -0.64276
y -11.39644 11.13266 -0.26377
z -0.48424 1.87393 1.38969
μ [Debye] 3.94916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14253828 Eh
Final Single Point Energy -2410.16030808
CPCM Dielectric -0.02921746 Eh
Nuclear Repulsion 2008.18682099 Eh
Dispersion correction -0.017769805 Eh

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