GENERAL INFO

Title: Dimethylvinphos_Z_CONF61_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384900
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
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 C11 1.719008
Cl2 C15 1.724074
Cl3 C16 1.713689
P4 O5 1.616873
P4 O7 1.588617
P4 O8 1.463208
P4 O6 1.601203
O5 C10 1.362555
O6 C17 1.427073
O7 C18 1.423207
C9 C10 1.474903
C9 C12 1.390226
C9 C11 1.393945
C10 C16 1.328129
C11 C13 1.383638
C12 H19 1.081537
C12 C14 1.384188
C13 C15 1.386075
C13 H20 1.080555
C14 C15 1.384409
C14 H21 1.080548
C16 H22 1.079983
C17 H25 1.087274
C17 H24 1.089640
C17 H23 1.090825
C18 H26 1.090399
C18 H28 1.091069
C18 H27 1.086734

Total SCF energy

Value Units
Total Energy -2410.13394740 Eh
Nuclear Repulsion 1989.95280970 Eh
Electronic Energy -4400.08675710 Eh
One Electron Energy -7279.28313244 Eh
Two Electron Energy 2879.19637535 Eh
Potential Energy -4814.68839024 Eh
Kinetic Energy 2404.55444284 Eh
Virial Ratio 2.00232039
Dispersion correction -0.016542645 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.60331 11.16656 0.56324
y 0.99257 -1.77440 -0.78183
z 14.89849 -13.45235 1.44614
μ [Debye] 4.41705

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.1339474 Eh
Final Single Point Energy -2410.15049004
Nuclear Repulsion 1989.9528097 Eh
Dispersion correction -0.016542645 Eh

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