GENERAL INFO

Title: Terbufos_CONF75_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391565
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 C11 1.796673
S1 C7 1.841647
S2 C11 1.822799
S2 P4 2.107018
S3 P4 1.923063
P4 O6 1.597689
P4 O5 1.593890
O5 C12 1.434204
O6 C13 1.434206
C7 C10 1.527012
C7 C9 1.522600
C7 C8 1.524475
C8 H17 1.092850
C8 H16 1.091269
C8 H18 1.089464
C9 H20 1.090347
C9 H21 1.092884
C9 H19 1.089267
C10 H24 1.090475
C10 H22 1.091018
C10 H23 1.091730
C11 H26 1.089627
C11 H25 1.090116
C12 H27 1.090194
C12 H28 1.092392
C12 C14 1.509795
C13 H29 1.090080
C13 H30 1.093901
C13 C15 1.510621
C14 H31 1.090493
C14 H33 1.089340
C14 H32 1.088578
C15 H35 1.089554
C15 H36 1.090808
C15 H34 1.089072

Total SCF energy

Value Units
Total Energy -2042.18059260 Eh
Nuclear Repulsion 1719.09018514 Eh
Electronic Energy -3761.27077774 Eh
One Electron Energy -6233.00628766 Eh
Two Electron Energy 2471.73550992 Eh
Potential Energy -4079.18965476 Eh
Kinetic Energy 2037.00906215 Eh
Virial Ratio 2.00253879
Dispersion correction -0.018315914 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.20931 -14.29330 0.91601
y -9.15960 9.11364 -0.04596
z 6.63456 -5.96751 0.66705
μ [Debye] 2.88261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.1805926 Eh
Final Single Point Energy -2042.19890852
Nuclear Repulsion 1719.09018514 Eh
Dispersion correction -0.018315914 Eh

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