GENERAL INFO

Title: Dimethylvinphos_Z_CONF76_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384899
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 1.722801
Cl2 C15 1.723248
Cl3 C16 1.708795
P4 O8 1.462914
P4 O6 1.599586
P4 O7 1.590654
P4 O5 1.615702
O5 C10 1.364487
O6 C17 1.425024
O7 C18 1.424413
C9 C11 1.393380
C9 C12 1.390589
C9 C10 1.474421
C10 C16 1.327134
C11 C13 1.384145
C12 C14 1.383708
C12 H19 1.081633
C13 H20 1.080625
C13 C15 1.385745
C14 H21 1.080542
C14 C15 1.384558
C16 H22 1.080379
C17 H25 1.091636
C17 H23 1.090392
C17 H24 1.087393
C18 H28 1.090299
C18 H26 1.086975
C18 H27 1.091028

Total SCF energy

Value Units
Total Energy -2410.13358538 Eh
Nuclear Repulsion 1988.56652598 Eh
Electronic Energy -4398.70011135 Eh
One Electron Energy -7276.46078047 Eh
Two Electron Energy 2877.76066912 Eh
Potential Energy -4814.69635222 Eh
Kinetic Energy 2404.56276684 Eh
Virial Ratio 2.00231677
Dispersion correction -0.016723554 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.81325 8.79347 0.98022
y 5.42256 -5.64622 -0.22366
z -14.28203 12.85031 -1.43172
μ [Debye] 4.44682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.13358538 Eh
Final Single Point Energy -2410.15030893
Nuclear Repulsion 1988.56652598 Eh
Dispersion correction -0.016723554 Eh

Report data Creative Commons License
This HTML file Creative Commons License