GENERAL INFO

Title: Dimethylvinphos_Z_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384891
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 1.726983
Cl2 C15 1.727492
Cl3 C16 1.716906
P4 O7 1.580538
P4 O5 1.627002
P4 O6 1.579363
P4 O8 1.471291
O5 C10 1.366411
O6 C17 1.433106
O7 C18 1.434944
C9 C10 1.475025
C9 C11 1.393575
C9 C12 1.391430
C10 C16 1.328141
C11 C13 1.383729
C12 C14 1.384002
C12 H19 1.081949
C13 H20 1.081419
C13 C15 1.386191
C14 H21 1.081073
C14 C15 1.384425
C16 H22 1.080782
C17 H24 1.089303
C17 H25 1.089595
C17 H23 1.087233
C18 H28 1.089071
C18 H26 1.087058
C18 H27 1.089633

Solvation input

CPCM Dielectric -0.02508508Eh

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 -2410.15466729 Eh
Nuclear Repulsion 1973.52102775 Eh
Electronic Energy -4383.67569504 Eh
One Electron Energy -7247.51208982 Eh
Two Electron Energy 2863.83639479 Eh
Potential Energy -4814.64118981 Eh
Kinetic Energy 2404.48652253 Eh
Virial Ratio 2.00235732
Dispersion correction -0.016204299 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.73270 12.63425 -1.09846
y 5.35747 -6.13251 -0.77503
z -5.19384 5.55480 0.36096
μ [Debye] 3.53810

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15466729 Eh
Final Single Point Energy -2410.17087159
CPCM Dielectric -0.02508508 Eh
Nuclear Repulsion 1973.52102775 Eh
Dispersion correction -0.016204299 Eh

Report data Creative Commons License
This HTML file Creative Commons License