GENERAL INFO

Title: Dimethylvinphos_Z_CONF97_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384861
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 1.728023
Cl2 C15 1.727150
Cl3 C16 1.714921
P4 O7 1.583589
P4 O5 1.616898
P4 O6 1.583389
P4 O8 1.474101
O5 C10 1.371121
O6 C17 1.435254
O7 C18 1.434197
C9 C11 1.393199
C9 C12 1.394531
C9 C10 1.474644
C10 C16 1.326383
C11 C13 1.387154
C12 H19 1.082523
C12 C14 1.381382
C13 C15 1.383542
C13 H20 1.081344
C14 H21 1.081185
C14 C15 1.386219
C16 H22 1.080668
C17 H23 1.089625
C17 H25 1.086681
C17 H24 1.090268
C18 H27 1.089790
C18 H28 1.090439
C18 H26 1.086842

Solvation input

CPCM Dielectric -0.02555246Eh

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 -2410.15433574 Eh
Nuclear Repulsion 1954.48114163 Eh
Electronic Energy -4364.63547738 Eh
One Electron Energy -7209.75087701 Eh
Two Electron Energy 2845.11539963 Eh
Potential Energy -4814.63915654 Eh
Kinetic Energy 2404.48482080 Eh
Virial Ratio 2.00235789
Dispersion correction -0.015122137 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.77292 14.14350 -0.62943
y 4.74850 -5.18965 -0.44115
z 11.18643 -10.46102 0.72541
μ [Debye] 2.68639

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15433574 Eh
Final Single Point Energy -2410.16945788
CPCM Dielectric -0.02555246 Eh
Nuclear Repulsion 1954.48114163 Eh
Dispersion correction -0.015122137 Eh

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