GENERAL INFO

Title: Terbufos_CONF237_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391793
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 1.839545
S1 C11 1.796769
S2 P4 2.085611
S2 C11 1.824438
S3 P4 1.925436
P4 O5 1.598345
P4 O6 1.604853
O5 C12 1.434133
O6 C13 1.431179
C7 C9 1.523093
C7 C8 1.528427
C7 C10 1.523421
C8 H16 1.090749
C8 H17 1.090842
C8 H18 1.091615
C9 H20 1.093098
C9 H19 1.089561
C9 H21 1.088771
C10 H23 1.090885
C10 H22 1.092622
C10 H24 1.089704
C11 H26 1.090098
C11 H25 1.089857
C12 H27 1.090308
C12 C14 1.510444
C12 H28 1.093646
C13 H29 1.090474
C13 H30 1.090523
C13 C15 1.510980
C14 H31 1.089464
C14 H33 1.088999
C14 H32 1.090507
C15 H36 1.090513
C15 H34 1.090110
C15 H35 1.090074

Total SCF energy

Value Units
Total Energy -2042.17913351 Eh
Nuclear Repulsion 1730.97184932 Eh
Electronic Energy -3773.15098283 Eh
One Electron Energy -6256.97928808 Eh
Two Electron Energy 2483.82830525 Eh
Potential Energy -4079.19592636 Eh
Kinetic Energy 2037.01679284 Eh
Virial Ratio 2.00253427
Dispersion correction -0.018350596 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.22724 -9.80479 0.42245
y 9.14039 -8.70195 0.43845
z 5.71999 -4.99398 0.72601
μ [Debye] 2.40839

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.17913351 Eh
Final Single Point Energy -2042.19748411
Nuclear Repulsion 1730.97184932 Eh
Dispersion correction -0.018350596 Eh

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