GENERAL INFO

Title: Dimethylvinphos_Z_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384864
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 1.727560
Cl2 C15 1.726737
Cl3 C16 1.715923
P4 O5 1.616479
P4 O7 1.583941
P4 O8 1.471946
P4 O6 1.586781
O5 C10 1.371027
O6 C17 1.433833
O7 C18 1.434329
C9 C11 1.393889
C9 C12 1.394778
C9 C10 1.474162
C10 C16 1.326014
C11 C13 1.387543
C12 C14 1.380950
C12 H19 1.082277
C13 H20 1.081231
C13 C15 1.383377
C14 H21 1.081074
C14 C15 1.386299
C16 H22 1.080549
C17 H24 1.089822
C17 H25 1.086630
C17 H23 1.090224
C18 H28 1.086929
C18 H26 1.089986
C18 H27 1.090218

Solvation input

CPCM Dielectric -0.02529069Eh

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 -2410.15315897 Eh
Nuclear Repulsion 1994.03165252 Eh
Electronic Energy -4404.18481149 Eh
One Electron Energy -7287.71246600 Eh
Two Electron Energy 2883.52765451 Eh
Potential Energy -4814.64304697 Eh
Kinetic Energy 2404.48988800 Eh
Virial Ratio 2.00235529
Dispersion correction -0.017044037 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.61315 9.21094 1.59779
y 6.88341 -5.94489 0.93852
z -9.29776 9.22809 -0.06967
μ [Debye] 4.71338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15315897 Eh
Final Single Point Energy -2410.17020301
CPCM Dielectric -0.02529069 Eh
Nuclear Repulsion 1994.03165252 Eh
Dispersion correction -0.017044037 Eh

Report data Creative Commons License
This HTML file Creative Commons License