GENERAL INFO

Title: Terbufos_CONF230_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391099
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 1.843610
S1 C11 1.795250
S2 P4 2.082381
S2 C11 1.826722
S3 P4 1.930118
P4 O5 1.599182
P4 O6 1.602935
O5 C12 1.444462
O6 C13 1.439412
C7 C9 1.521069
C7 C8 1.526265
C7 C10 1.522161
C8 H17 1.091261
C8 H16 1.091407
C8 H18 1.091563
C9 H19 1.092856
C9 H21 1.090313
C9 H20 1.089687
C10 H23 1.090984
C10 H22 1.092661
C10 H24 1.089968
C11 H26 1.090281
C11 H25 1.089161
C12 H28 1.092377
C12 H27 1.089279
C12 C14 1.508520
C13 H29 1.089513
C13 H30 1.089764
C13 C15 1.508057
C14 H33 1.090281
C14 H31 1.089091
C14 H32 1.090129
C15 H36 1.090611
C15 H34 1.090462
C15 H35 1.090140

Solvation input

CPCM Dielectric -0.02017781Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2042.18532652 Eh
Nuclear Repulsion 1732.11643333 Eh
Electronic Energy -3774.30175984 Eh
One Electron Energy -6259.93953292 Eh
Two Electron Energy 2485.63777308 Eh
Potential Energy -4079.16704920 Eh
Kinetic Energy 2036.98172269 Eh
Virial Ratio 2.00255457
Dispersion correction -0.018489708 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.98387 -9.28133 0.70254
y 10.69684 -9.88541 0.81143
z 6.13592 -4.97361 1.16232
μ [Debye] 4.02131

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.18532652 Eh
Final Single Point Energy -2042.20381623
CPCM Dielectric -0.02017781 Eh
Nuclear Repulsion 1732.11643333 Eh
Dispersion correction -0.018489708 Eh

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