GENERAL INFO

Title: Dimethylvinphos_Z_CONF55_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384904
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 1.719604
Cl2 C15 1.723608
Cl3 C16 1.712642
P4 O7 1.581626
P4 O5 1.625649
P4 O8 1.463956
P4 O6 1.598867
O5 C10 1.361112
O6 C17 1.423739
O7 C18 1.423312
C9 C11 1.393828
C9 C12 1.390348
C9 C10 1.478509
C10 C16 1.326349
C11 C13 1.384279
C12 C14 1.384844
C12 H19 1.081112
C13 C15 1.386382
C13 H20 1.080648
C14 H21 1.080510
C14 C15 1.384796
C16 H22 1.079841
C17 H24 1.090385
C17 H23 1.089695
C17 H25 1.087164
C18 H28 1.090576
C18 H26 1.087020
C18 H27 1.089983

Total SCF energy

Value Units
Total Energy -2410.13386425 Eh
Nuclear Repulsion 2001.12560696 Eh
Electronic Energy -4411.25947121 Eh
One Electron Energy -7301.59438041 Eh
Two Electron Energy 2890.33490920 Eh
Potential Energy -4814.68425684 Eh
Kinetic Energy 2404.55039259 Eh
Virial Ratio 2.00232204
Dispersion correction -0.017582990 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.98823 7.41663 0.42840
y 10.58491 -9.88768 0.69723
z 4.23892 -4.98029 -0.74137
μ [Debye] 2.80670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13386425 Eh
Final Single Point Energy -2410.15144724
Nuclear Repulsion 2001.12560696 Eh
Dispersion correction -0.017582990 Eh

Report data Creative Commons License
This HTML file Creative Commons License