GENERAL INFO

Title: Terbufos_CONF145_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391855
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 1.846377
S1 C11 1.796283
S2 P4 2.089473
S2 C11 1.820579
S3 P4 1.924888
P4 O5 1.599369
P4 O6 1.600678
O5 C12 1.431729
O6 C13 1.431367
C7 C9 1.528060
C7 C10 1.524996
C7 C8 1.521637
C8 H18 1.090424
C8 H17 1.092255
C8 H16 1.090750
C9 H21 1.091971
C9 H20 1.089903
C9 H19 1.091591
C10 H23 1.093237
C10 H24 1.089981
C10 H22 1.087649
C11 H26 1.089572
C11 H25 1.091449
C12 H28 1.089214
C12 C14 1.512333
C12 H27 1.092471
C13 H29 1.089649
C13 H30 1.091561
C13 C15 1.510770
C14 H32 1.089401
C14 H31 1.090368
C14 H33 1.089749
C15 H36 1.089673
C15 H35 1.089723
C15 H34 1.090466

Total SCF energy

Value Units
Total Energy -2042.17860980 Eh
Nuclear Repulsion 1739.84021067 Eh
Electronic Energy -3782.01882048 Eh
One Electron Energy -6274.59029359 Eh
Two Electron Energy 2492.57147312 Eh
Potential Energy -4079.19428197 Eh
Kinetic Energy 2037.01567217 Eh
Virial Ratio 2.00253456
Dispersion correction -0.019116635 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.73609 -9.44922 0.28688
y 11.26164 -11.00822 0.25342
z 11.72753 -10.91194 0.81559
μ [Debye] 2.29003

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.1786098 Eh
Final Single Point Energy -2042.19772644
Nuclear Repulsion 1739.84021067 Eh
Dispersion correction -0.019116635 Eh

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