GENERAL INFO

Title: Dimethylvinphos_Z_CONF37_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384906
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 1.716366
Cl2 C15 1.723414
Cl3 C16 1.715255
P4 O8 1.461902
P4 O6 1.584000
P4 O5 1.623108
P4 O7 1.603202
O5 C10 1.359663
O6 C17 1.424104
O7 C18 1.425341
C9 C10 1.475479
C9 C12 1.391173
C9 C11 1.394600
C10 C16 1.327716
C11 C13 1.383953
C12 H19 1.081870
C12 C14 1.383900
C13 C15 1.385413
C13 H20 1.080334
C14 C15 1.385178
C14 H21 1.080586
C16 H22 1.079727
C17 H23 1.089572
C17 H24 1.087009
C17 H25 1.090898
C18 H28 1.087155
C18 H26 1.090573
C18 H27 1.089303

Total SCF energy

Value Units
Total Energy -2410.13360671 Eh
Nuclear Repulsion 1992.09114145 Eh
Electronic Energy -4402.22474816 Eh
One Electron Energy -7283.75847612 Eh
Two Electron Energy 2881.53372795 Eh
Potential Energy -4814.68236120 Eh
Kinetic Energy 2404.54875448 Eh
Virial Ratio 2.00232262
Dispersion correction -0.016808795 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.06161 13.46281 -0.59880
y -2.76514 1.47412 -1.29102
z 12.35460 -11.55050 0.80410
μ [Debye] 4.15479

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13360671 Eh
Final Single Point Energy -2410.15041551
Nuclear Repulsion 1992.09114145 Eh
Dispersion correction -0.016808795 Eh

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