GENERAL INFO

Title: Tetrachlorvinphos_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390689
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 1.725505
Cl2 C14 1.718046
Cl3 C16 1.716240
Cl4 C17 1.714109
P5 O9 1.474352
P5 O8 1.586060
P5 O7 1.577709
P5 O6 1.621568
O6 C11 1.373188
O7 C18 1.436305
O8 C19 1.436621
C10 C13 1.392427
C10 C11 1.473075
C10 C12 1.393704
C11 C17 1.325373
C12 C15 1.385360
C13 C14 1.380823
C13 H20 1.081996
C14 C16 1.391527
C15 H21 1.081001
C15 C16 1.383110
C17 H22 1.080649
C18 H24 1.086114
C18 H25 1.089259
C18 H23 1.088596
C19 H28 1.089083
C19 H26 1.088544
C19 H27 1.086321

Solvation input

CPCM Dielectric -0.03025002Eh

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 -2869.75077379 Eh
Nuclear Repulsion 2281.45057825 Eh
Electronic Energy -5151.20135205 Eh
One Electron Energy -8497.02536704 Eh
Two Electron Energy 3345.82401500 Eh
Potential Energy -5733.23971863 Eh
Kinetic Energy 2863.48894484 Eh
Virial Ratio 2.00218678
Dispersion correction -0.017385082 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.36131 21.78233 -1.57898
y -4.71538 5.53712 0.82174
z 2.48868 -3.81513 -1.32645
μ [Debye] 5.64252

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75077379 Eh
Final Single Point Energy -2869.76815887
CPCM Dielectric -0.03025002 Eh
Nuclear Repulsion 2281.45057825 Eh
Dispersion correction -0.017385082 Eh

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