GENERAL INFO

Title: Dimethylvinphos_E_CONF61_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385001
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 1.721994
Cl2 C15 1.724258
Cl3 C16 1.710781
P4 O5 1.613085
P4 O6 1.589602
P4 O7 1.589822
P4 O8 1.469912
O5 C10 1.379820
O6 C17 1.425255
O7 C18 1.426759
C9 C11 1.392155
C9 C10 1.475916
C9 C12 1.393448
C10 C16 1.325881
C11 C13 1.386357
C12 C14 1.382768
C12 H19 1.081955
C13 H20 1.080412
C13 C15 1.383517
C14 C15 1.385714
C14 H21 1.080680
C16 H22 1.081539
C17 H23 1.090108
C17 H24 1.086812
C17 H25 1.091152
C18 H26 1.090717
C18 H27 1.089870
C18 H28 1.086845

Total SCF energy

Value Units
Total Energy -2410.13536607 Eh
Nuclear Repulsion 1935.23193852 Eh
Electronic Energy -4345.36730459 Eh
One Electron Energy -7170.17621202 Eh
Two Electron Energy 2824.80890744 Eh
Potential Energy -4814.67686379 Eh
Kinetic Energy 2404.54149773 Eh
Virial Ratio 2.00232638
Dispersion correction -0.014732920 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.22965 22.14284 -1.08680
y -10.33240 10.10886 -0.22353
z 9.98529 -9.31892 0.66637
μ [Debye] 3.28980

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13536607 Eh
Final Single Point Energy -2410.15009899
Nuclear Repulsion 1935.23193852 Eh
Dispersion correction -0.014732920 Eh

Report data Creative Commons License
This HTML file Creative Commons License