GENERAL INFO

Title: Tetrachlorvinphos_CONF93_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390657
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 1.723068
Cl2 C14 1.717304
Cl3 C16 1.715820
Cl4 C17 1.713829
P5 O9 1.474104
P5 O6 1.624118
P5 O8 1.575976
P5 O7 1.583096
O6 C11 1.368763
O7 C18 1.435771
O8 C19 1.438444
C10 C12 1.395319
C10 C13 1.389813
C10 C11 1.472981
C11 C17 1.327770
C12 C15 1.381866
C13 C14 1.384755
C13 H20 1.081611
C14 C16 1.388735
C15 H21 1.081013
C15 C16 1.386470
C17 H22 1.080702
C18 H25 1.087889
C18 H23 1.087918
C18 H24 1.087819
C19 H28 1.088834
C19 H26 1.088826
C19 H27 1.085996

Solvation input

CPCM Dielectric -0.03277659Eh

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 -2869.75090954 Eh
Nuclear Repulsion 2304.72979872 Eh
Electronic Energy -5174.48070825 Eh
One Electron Energy -8542.47399442 Eh
Two Electron Energy 3367.99328617 Eh
Potential Energy -5733.23921888 Eh
Kinetic Energy 2863.48830934 Eh
Virial Ratio 2.00218705
Dispersion correction -0.018459039 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.27696 15.47464 1.19767
y -9.37138 8.05693 -1.31445
z -0.27083 1.74640 1.47557
μ [Debye] 5.87342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75090954 Eh
Final Single Point Energy -2869.76936858
CPCM Dielectric -0.03277659 Eh
Nuclear Repulsion 2304.72979872 Eh
Dispersion correction -0.018459039 Eh

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