GENERAL INFO

Title: Terbufos_CONF245_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391784
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 1.839122
S1 C11 1.796535
S2 P4 2.085468
S2 C11 1.824267
S3 P4 1.925427
P4 O5 1.598435
P4 O6 1.605048
O5 C12 1.434550
O6 C13 1.431418
C7 C9 1.523223
C7 C8 1.528480
C7 C10 1.523410
C8 H16 1.090724
C8 H17 1.090854
C8 H18 1.091569
C9 H19 1.093106
C9 H21 1.089597
C9 H20 1.088771
C10 H24 1.090872
C10 H23 1.092633
C10 H22 1.089704
C11 H26 1.090125
C11 H25 1.089868
C12 H27 1.089985
C12 C14 1.510071
C12 H28 1.093409
C13 H29 1.090423
C13 H30 1.090554
C13 C15 1.510857
C14 H31 1.089202
C14 H33 1.088649
C14 H32 1.090526
C15 H35 1.090502
C15 H36 1.090105
C15 H34 1.090106

Total SCF energy

Value Units
Total Energy -2042.17909297 Eh
Nuclear Repulsion 1731.72734451 Eh
Electronic Energy -3773.90643748 Eh
One Electron Energy -6258.48957203 Eh
Two Electron Energy 2484.58313455 Eh
Potential Energy -4079.19827855 Eh
Kinetic Energy 2037.01918558 Eh
Virial Ratio 2.00253307
Dispersion correction -0.018392687 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.16123 -9.74215 0.41908
y 9.36876 -8.91298 0.45577
z 5.77297 -5.03619 0.73678
μ [Debye] 2.44621

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.17909297 Eh
Final Single Point Energy -2042.19748566
Nuclear Repulsion 1731.72734451 Eh
Dispersion correction -0.018392687 Eh

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