GENERAL INFO

Title: Terbufos_CONF218_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391813
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H21O2PS3
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
S1 C7 1.839683
S1 C11 1.796894
S2 P4 2.085621
S2 C11 1.824551
S3 P4 1.925395
P4 O5 1.598300
P4 O6 1.604831
O5 C12 1.434137
O6 C13 1.431197
C7 C9 1.523038
C7 C8 1.528409
C7 C10 1.523486
C8 H18 1.090817
C8 H17 1.090773
C8 H16 1.091622
C9 H21 1.093102
C9 H20 1.089553
C9 H19 1.088834
C10 H24 1.090897
C10 H23 1.092633
C10 H22 1.089693
C11 H26 1.090113
C11 H25 1.089810
C12 H27 1.090323
C12 C14 1.510391
C12 H28 1.093647
C13 H29 1.090479
C13 H30 1.090528
C13 C15 1.510964
C14 H32 1.089462
C14 H31 1.089003
C14 H33 1.090506
C15 H34 1.090513
C15 H35 1.090105
C15 H36 1.090074

Total SCF energy

Value Units
Total Energy -2042.17918120 Eh
Nuclear Repulsion 1730.25596958 Eh
Electronic Energy -3772.43515078 Eh
One Electron Energy -6255.54841640 Eh
Two Electron Energy 2483.11326561 Eh
Potential Energy -4079.19528462 Eh
Kinetic Energy 2037.01610341 Eh
Virial Ratio 2.00253463
Dispersion correction -0.018316020 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.26150 -9.83789 0.42361
y 9.09276 -8.65733 0.43543
z 5.67957 -4.95345 0.72612
μ [Debye] 2.40641

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.1791812 Eh
Final Single Point Energy -2042.19749723
Nuclear Repulsion 1730.25596958 Eh
Dispersion correction -0.018316020 Eh

Report data Creative Commons License
This HTML file Creative Commons License