GENERAL INFO

Title: Tetrachlorvinphos_CONF70_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390672
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 1.721661
Cl2 C14 1.717092
Cl3 C16 1.716038
Cl4 C17 1.715539
P5 O8 1.581331
P5 O7 1.581923
P5 O9 1.477051
P5 O6 1.621925
O6 C11 1.372447
O7 C18 1.438834
O8 C19 1.437008
C10 C12 1.393951
C10 C13 1.388596
C10 C11 1.474434
C11 C17 1.325639
C12 C15 1.382065
C13 C14 1.384480
C13 H20 1.081618
C14 C16 1.389734
C15 C16 1.386436
C15 H21 1.081121
C17 H22 1.080677
C18 H25 1.089040
C18 H24 1.089820
C18 H23 1.086007
C19 H27 1.086161
C19 H28 1.089310
C19 H26 1.089049

Solvation input

CPCM Dielectric -0.02750138Eh

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 -2869.75153036 Eh
Nuclear Repulsion 2290.76108624 Eh
Electronic Energy -5160.51261660 Eh
One Electron Energy -8515.68811032 Eh
Two Electron Energy 3355.17549372 Eh
Potential Energy -5733.24891974 Eh
Kinetic Energy 2863.49738939 Eh
Virial Ratio 2.00218409
Dispersion correction -0.017270090 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.97770 17.71139 -0.26631
y -5.77516 5.24092 -0.53424
z 8.96470 -9.14292 -0.17821
μ [Debye] 1.58347

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75153036 Eh
Final Single Point Energy -2869.76880045
CPCM Dielectric -0.02750138 Eh
Nuclear Repulsion 2290.76108624 Eh
Dispersion correction -0.017270090 Eh

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