GENERAL INFO

Title: Terbufos_CONF240_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391789
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 1.839473
S1 C11 1.796943
S2 P4 2.085825
S2 C11 1.824683
S3 P4 1.925484
P4 O5 1.598302
P4 O6 1.604950
O5 C12 1.434347
O6 C13 1.431165
C7 C9 1.522987
C7 C8 1.528415
C7 C10 1.523519
C8 H17 1.090707
C8 H16 1.090700
C8 H18 1.091610
C9 H20 1.093075
C9 H19 1.089439
C9 H21 1.088739
C10 H22 1.090919
C10 H24 1.092603
C10 H23 1.089736
C11 H26 1.090126
C11 H25 1.089950
C12 H27 1.090465
C12 C14 1.510404
C12 H28 1.093609
C13 H29 1.090408
C13 H30 1.090439
C13 C15 1.510959
C14 H32 1.089727
C14 H31 1.089612
C14 H33 1.090807
C15 H36 1.090540
C15 H34 1.090150
C15 H35 1.090122

Total SCF energy

Value Units
Total Energy -2042.17917813 Eh
Nuclear Repulsion 1730.26675627 Eh
Electronic Energy -3772.44593439 Eh
One Electron Energy -6255.57056617 Eh
Two Electron Energy 2483.12463178 Eh
Potential Energy -4079.19326175 Eh
Kinetic Energy 2037.01408362 Eh
Virial Ratio 2.00253562
Dispersion correction -0.018316806 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.28539 -9.85842 0.42697
y 9.13015 -8.69337 0.43677
z 5.68467 -4.95401 0.73066
μ [Debye] 2.42063

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.17917813 Eh
Final Single Point Energy -2042.19749493
Nuclear Repulsion 1730.26675627 Eh
Dispersion correction -0.018316806 Eh

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