GENERAL INFO

Title: Dimethylvinphos_E_CONF64_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384962
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 1.725818
Cl2 C15 1.727127
Cl3 C16 1.715876
P4 O6 1.578094
P4 O8 1.472710
P4 O7 1.583002
P4 O5 1.626123
O5 C10 1.378763
O6 C17 1.433670
O7 C18 1.434098
C9 C11 1.392198
C9 C10 1.476713
C9 C12 1.392598
C10 C16 1.324874
C11 C13 1.385788
C12 C14 1.383338
C12 H19 1.082120
C13 H20 1.081241
C13 C15 1.384776
C14 H21 1.081099
C14 C15 1.385343
C16 H22 1.082654
C17 H23 1.086889
C17 H24 1.089363
C17 H25 1.090045
C18 H27 1.090094
C18 H26 1.086807
C18 H28 1.089659

Solvation input

CPCM Dielectric -0.02510741Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.15222269 Eh
Nuclear Repulsion 1945.48443454 Eh
Electronic Energy -4355.63665723 Eh
One Electron Energy -7190.96185786 Eh
Two Electron Energy 2835.32520063 Eh
Potential Energy -4814.62740010 Eh
Kinetic Energy 2404.47517741 Eh
Virial Ratio 2.00236103
Dispersion correction -0.015399594 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.17338 20.93611 -1.23727
y -6.96571 7.78012 0.81441
z 8.18197 -6.85111 1.33086
μ [Debye] 5.06148

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15222269 Eh
Final Single Point Energy -2410.16762229
CPCM Dielectric -0.02510741 Eh
Nuclear Repulsion 1945.48443454 Eh
Dispersion correction -0.015399594 Eh

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