GENERAL INFO

Title: Tetrachlorvinphos_CONF60_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390741
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4O4P
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 C12 1.724877
Cl2 C14 1.717684
Cl3 C16 1.716036
Cl4 C17 1.714511
P5 O6 1.620423
P5 O9 1.473444
P5 O8 1.583141
P5 O7 1.582751
O6 C11 1.370759
O7 C18 1.435329
O8 C19 1.435317
C10 C11 1.474076
C10 C12 1.394473
C10 C13 1.393156
C11 C17 1.325947
C12 C15 1.385857
C13 H20 1.081988
C13 C14 1.381042
C14 C16 1.391455
C15 C16 1.383199
C15 H21 1.081230
C17 H22 1.080376
C18 H25 1.086798
C18 H23 1.089420
C18 H24 1.089904
C19 H27 1.089910
C19 H26 1.086782
C19 H28 1.089770

Solvation input

CPCM Dielectric -0.02403556Eh

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 -2869.76146150 Eh
Nuclear Repulsion 2263.42126919 Eh
Electronic Energy -5133.18273069 Eh
One Electron Energy -8461.13348019 Eh
Two Electron Energy 3327.95074950 Eh
Potential Energy -5733.24805532 Eh
Kinetic Energy 2863.48659382 Eh
Virial Ratio 2.00219134
Dispersion correction -0.016278155 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.20199 21.96832 -0.23367
y 7.51185 -6.81240 0.69945
z -0.01084 0.52181 0.51096
μ [Debye] 2.28043

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.7614615 Eh
Final Single Point Energy -2869.77773965
CPCM Dielectric -0.02403556 Eh
Nuclear Repulsion 2263.42126919 Eh
Dispersion correction -0.016278155 Eh

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