GENERAL INFO

Title: Dimethylvinphos_E_CONF62_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385000
Program: Orca 5.0.2 - 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 1.722062
Cl2 C15 1.724385
Cl3 C16 1.711769
P4 O8 1.470361
P4 O7 1.588963
P4 O5 1.612420
P4 O6 1.590653
O5 C10 1.378774
O6 C17 1.426049
O7 C18 1.425452
C9 C12 1.392805
C9 C10 1.474455
C9 C11 1.392421
C10 C16 1.326565
C11 C13 1.386521
C12 H19 1.082313
C12 C14 1.382330
C13 C15 1.383667
C13 H20 1.080479
C14 H21 1.080596
C14 C15 1.385768
C16 H22 1.080935
C17 H25 1.089725
C17 H23 1.090712
C17 H24 1.086903
C18 H28 1.086929
C18 H26 1.090215
C18 H27 1.090861

Total SCF energy

Value Units
Total Energy -2410.13548727 Eh
Nuclear Repulsion 1932.46074018 Eh
Electronic Energy -4342.59622745 Eh
One Electron Energy -7164.63907511 Eh
Two Electron Energy 2822.04284766 Eh
Potential Energy -4814.67670580 Eh
Kinetic Energy 2404.54121853 Eh
Virial Ratio 2.00232654
Dispersion correction -0.014563448 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.08025 21.95114 -1.12911
y -9.13624 8.55925 -0.57699
z 11.70962 -11.47914 0.23048
μ [Debye] 3.27578

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13548727 Eh
Final Single Point Energy -2410.15005072
Nuclear Repulsion 1932.46074018 Eh
Dispersion correction -0.014563448 Eh

Report data Creative Commons License
This HTML file Creative Commons License