GENERAL INFO

Title: Terbufos_CONF288_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391753
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 1.796008
S1 C7 1.845485
S2 P4 2.088899
S2 C11 1.831241
S3 P4 1.915938
P4 O5 1.601195
P4 O6 1.594769
O5 C12 1.432250
O6 C13 1.435054
C7 C10 1.521400
C7 C8 1.525783
C7 C9 1.527737
C8 H16 1.088544
C8 H18 1.093196
C8 H17 1.090110
C9 H21 1.091876
C9 H20 1.091388
C9 H19 1.089967
C10 H22 1.092093
C10 H24 1.090856
C10 H23 1.090711
C11 H25 1.089198
C11 H26 1.089870
C12 H27 1.089501
C12 H28 1.092363
C12 C14 1.512426
C13 H30 1.094118
C13 C15 1.510794
C13 H29 1.088914
C14 H33 1.090466
C14 H31 1.089131
C14 H32 1.089895
C15 H36 1.090574
C15 H34 1.089000
C15 H35 1.089519

Total SCF energy

Value Units
Total Energy -2042.18027005 Eh
Nuclear Repulsion 1725.81905075 Eh
Electronic Energy -3767.99932080 Eh
One Electron Energy -6246.36219386 Eh
Two Electron Energy 2478.36287306 Eh
Potential Energy -4079.19272680 Eh
Kinetic Energy 2037.01245675 Eh
Virial Ratio 2.00253696
Dispersion correction -0.018816508 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.66532 -16.81666 0.84866
y -0.80485 0.33686 -0.46799
z 2.65607 -2.07378 0.58228
μ [Debye] 2.87380

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.18027005 Eh
Final Single Point Energy -2042.19908656
Nuclear Repulsion 1725.81905075 Eh
Dispersion correction -0.018816508 Eh

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