GENERAL INFO

Title: Tetrachlorvinphos_CONF94_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390656
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 1.723742
Cl2 C14 1.717076
Cl3 C16 1.716070
Cl4 C17 1.715438
P5 O8 1.580108
P5 O9 1.473631
P5 O7 1.576341
P5 O6 1.628755
O6 C11 1.369722
O7 C18 1.436805
O8 C19 1.437153
C10 C13 1.391328
C10 C11 1.475170
C10 C12 1.393084
C11 C17 1.325868
C12 C15 1.385544
C13 C14 1.380761
C13 H20 1.081909
C14 C16 1.391533
C15 C16 1.383239
C15 H21 1.081078
C17 H22 1.080591
C18 H24 1.088569
C18 H23 1.085822
C18 H25 1.089398
C19 H27 1.089189
C19 H26 1.089344
C19 H28 1.086037

Solvation input

CPCM Dielectric -0.03013641Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2869.75001090 Eh
Nuclear Repulsion 2282.76032715 Eh
Electronic Energy -5152.51033805 Eh
One Electron Energy -8499.61649240 Eh
Two Electron Energy 3347.10615436 Eh
Potential Energy -5733.23549917 Eh
Kinetic Energy 2863.48548828 Eh
Virial Ratio 2.00218773
Dispersion correction -0.017489873 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.57553 22.17007 -1.40546
y -1.19818 1.63288 0.43469
z -2.28586 3.77234 1.48649
μ [Debye] 5.31589

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.7500109 Eh
Final Single Point Energy -2869.76750077
CPCM Dielectric -0.03013641 Eh
Nuclear Repulsion 2282.76032715 Eh
Dispersion correction -0.017489873 Eh

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