GENERAL INFO

Title: Dimethylvinphos_Z_CONF88_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384826
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 1.727044
Cl2 C15 1.726185
Cl3 C16 1.715025
P4 O5 1.615347
P4 O7 1.582356
P4 O8 1.475725
P4 O6 1.584976
O5 C10 1.376993
O6 C17 1.436724
O7 C18 1.437795
C9 C11 1.393989
C9 C12 1.394735
C9 C10 1.472970
C10 C16 1.325629
C11 C13 1.387304
C12 C14 1.381048
C12 H19 1.082032
C13 H20 1.081020
C13 C15 1.383413
C14 H21 1.080710
C14 C15 1.386205
C16 H22 1.080523
C17 H24 1.089562
C17 H25 1.086184
C17 H23 1.089921
C18 H28 1.086155
C18 H26 1.089330
C18 H27 1.089443

Solvation input

CPCM Dielectric -0.03079084Eh

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 -2410.14397424 Eh
Nuclear Repulsion 1995.07812236 Eh
Electronic Energy -4405.22209660 Eh
One Electron Energy -7289.85852306 Eh
Two Electron Energy 2884.63642646 Eh
Potential Energy -4814.62738336 Eh
Kinetic Energy 2404.48340912 Eh
Virial Ratio 2.00235417
Dispersion correction -0.017085373 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.48234 9.22827 1.74594
y 6.82153 -5.86897 0.95256
z -9.27463 9.26334 -0.01129
μ [Debye] 5.05543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14397424 Eh
Final Single Point Energy -2410.16105961
CPCM Dielectric -0.03079084 Eh
Nuclear Repulsion 1995.07812236 Eh
Dispersion correction -0.017085373 Eh

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