GENERAL INFO

Title: Dimethylvinphos_E_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384946
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 1.727071
Cl2 C15 1.726736
Cl3 C16 1.716954
P4 O5 1.613755
P4 O6 1.581131
P4 O8 1.474822
P4 O7 1.587927
O5 C10 1.382919
O6 C17 1.437657
O7 C18 1.435921
C9 C10 1.473319
C9 C12 1.391059
C9 C11 1.391974
C10 C16 1.326018
C11 C13 1.384120
C12 C14 1.383958
C12 H19 1.081842
C13 C15 1.386006
C13 H20 1.081159
C14 H21 1.080877
C14 C15 1.385378
C16 H22 1.081968
C17 H25 1.089621
C17 H24 1.086007
C17 H23 1.088631
C18 H26 1.089562
C18 H28 1.088775
C18 H27 1.086027

Solvation input

CPCM Dielectric -0.03098226Eh

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 -2410.14320566 Eh
Nuclear Repulsion 1998.07549824 Eh
Electronic Energy -4408.21870391 Eh
One Electron Energy -7295.83680209 Eh
Two Electron Energy 2887.61809819 Eh
Potential Energy -4814.62680354 Eh
Kinetic Energy 2404.48359787 Eh
Virial Ratio 2.00235377
Dispersion correction -0.017266171 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.36875 15.23403 0.86528
y -8.37359 7.72844 -0.64514
z -10.13755 8.37779 -1.75976
μ [Debye] 5.24724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14320566 Eh
Final Single Point Energy -2410.16047184
CPCM Dielectric -0.03098226 Eh
Nuclear Repulsion 1998.07549824 Eh
Dispersion correction -0.017266171 Eh

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