GENERAL INFO

Title: Tetrachlorvinphos_CONF105_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390818
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 1.723898
Cl2 C14 1.714143
Cl3 C16 1.713903
Cl4 C17 1.710779
P5 O9 1.468101
P5 O7 1.588289
P5 O8 1.586132
P5 O6 1.624964
O6 C11 1.363091
O7 C18 1.425059
O8 C19 1.425112
C10 C11 1.476550
C10 C12 1.393793
C10 C13 1.392214
C11 C17 1.326663
C12 C15 1.385529
C13 H20 1.080967
C13 C14 1.381239
C14 C16 1.391865
C15 C16 1.383668
C15 H21 1.080395
C17 H22 1.079658
C18 H25 1.090894
C18 H24 1.086700
C18 H23 1.089980
C19 H28 1.089681
C19 H26 1.086504
C19 H27 1.090480

Total SCF energy

Value Units
Total Energy -2869.73974874 Eh
Nuclear Repulsion 2287.96294024 Eh
Electronic Energy -5157.70268898 Eh
One Electron Energy -8509.57736117 Eh
Two Electron Energy 3351.87467220 Eh
Potential Energy -5733.28442372 Eh
Kinetic Energy 2863.54467498 Eh
Virial Ratio 2.00216343
Dispersion correction -0.017155324 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.77592 17.31226 -0.46366
y -7.93144 7.65932 -0.27212
z 7.42191 -7.62000 -0.19809
μ [Debye] 1.45633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.73974874 Eh
Final Single Point Energy -2869.75690406
Nuclear Repulsion 2287.96294024 Eh
Dispersion correction -0.017155324 Eh

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