GENERAL INFO

Title: Dimethylvinphos_Z_CONF93_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384863
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 1.726984
Cl2 C15 1.726784
Cl3 C16 1.716121
P4 O7 1.587548
P4 O6 1.583918
P4 O8 1.472653
P4 O5 1.616375
O5 C10 1.370781
O6 C17 1.434335
O7 C18 1.434739
C9 C10 1.474465
C9 C12 1.394771
C9 C11 1.394131
C10 C16 1.326255
C11 C13 1.387121
C12 H19 1.082137
C12 C14 1.381352
C13 H20 1.081247
C13 C15 1.383328
C14 C15 1.386277
C14 H21 1.081026
C16 H22 1.080463
C17 H23 1.090143
C17 H24 1.089506
C17 H25 1.086415
C18 H28 1.089212
C18 H26 1.085332
C18 H27 1.088902

Solvation input

CPCM Dielectric -0.02554535Eh

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 -2410.15336446 Eh
Nuclear Repulsion 1992.41975462 Eh
Electronic Energy -4402.57311907 Eh
One Electron Energy -7284.45622747 Eh
Two Electron Energy 2881.88310840 Eh
Potential Energy -4814.64392248 Eh
Kinetic Energy 2404.49055803 Eh
Virial Ratio 2.00235510
Dispersion correction -0.016979508 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.59700 8.14746 1.55045
y 12.74745 -12.21587 0.53158
z -0.18679 -0.78889 -0.97568
μ [Debye] 4.84840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15336446 Eh
Final Single Point Energy -2410.17034396
CPCM Dielectric -0.02554535 Eh
Nuclear Repulsion 1992.41975462 Eh
Dispersion correction -0.016979508 Eh

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