GENERAL INFO

Title: Tetrachlorvinphos_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390752
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 1.723620
Cl2 C14 1.717846
Cl3 C16 1.716179
Cl4 C17 1.716905
P5 O8 1.579802
P5 O9 1.471536
P5 O7 1.588871
P5 O6 1.623690
O6 C11 1.366924
O7 C18 1.434556
O8 C19 1.433367
C10 C11 1.476603
C10 C12 1.394646
C10 C13 1.392076
C11 C17 1.325889
C12 C15 1.385157
C13 C14 1.381977
C13 H20 1.082190
C14 C16 1.391236
C15 H21 1.081423
C15 C16 1.383927
C17 H22 1.080427
C18 H23 1.087226
C18 H25 1.090658
C18 H24 1.089980
C19 H27 1.089240
C19 H26 1.086879
C19 H28 1.090119

Solvation input

CPCM Dielectric -0.02481004Eh

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 -2869.76003733 Eh
Nuclear Repulsion 2301.94824792 Eh
Electronic Energy -5171.70828525 Eh
One Electron Energy -8537.30001067 Eh
Two Electron Energy 3365.59172542 Eh
Potential Energy -5733.22854272 Eh
Kinetic Energy 2863.46850539 Eh
Virial Ratio 2.00219717
Dispersion correction -0.018319775 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.23987 18.72755 -0.51232
y -7.70791 7.20668 -0.50123
z 1.68466 0.38191 2.06657
μ [Debye] 5.55976

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76003733 Eh
Final Single Point Energy -2869.77835711
CPCM Dielectric -0.02481004 Eh
Nuclear Repulsion 2301.94824792 Eh
Dispersion correction -0.018319775 Eh

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