GENERAL INFO

Title: Terbufos_CONF110_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391176
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 1.849251
S1 C11 1.793333
S2 C11 1.823793
S2 P4 2.094280
S3 P4 1.927999
P4 O6 1.603236
P4 O5 1.598273
O5 C12 1.443541
O6 C13 1.442413
C7 C10 1.526247
C7 C8 1.523308
C7 C9 1.519949
C8 H17 1.093047
C8 H18 1.089926
C8 H16 1.088997
C9 H19 1.090614
C9 H20 1.092508
C9 H21 1.090784
C10 H23 1.091916
C10 H24 1.090386
C10 H22 1.091749
C11 H26 1.090303
C11 H25 1.090048
C12 H27 1.091967
C12 H28 1.088493
C12 C14 1.508837
C13 C15 1.507341
C13 H29 1.088354
C13 H30 1.090278
C14 H31 1.090264
C14 H32 1.089580
C14 H33 1.089924
C15 H35 1.089678
C15 H36 1.090561
C15 H34 1.089130

Solvation input

CPCM Dielectric -0.01796556Eh

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 -2042.18404420 Eh
Nuclear Repulsion 1733.49204507 Eh
Electronic Energy -3775.67608928 Eh
One Electron Energy -6262.55794638 Eh
Two Electron Energy 2486.88185710 Eh
Potential Energy -4079.17245390 Eh
Kinetic Energy 2036.98840970 Eh
Virial Ratio 2.00255065
Dispersion correction -0.019177068 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.24174 -9.61799 0.62376
y 10.46767 -10.25159 0.21607
z 10.60913 -9.49607 1.11306
μ [Debye] 3.28931

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.1840442 Eh
Final Single Point Energy -2042.20322127
CPCM Dielectric -0.01796556 Eh
Nuclear Repulsion 1733.49204507 Eh
Dispersion correction -0.019177068 Eh

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