GENERAL INFO

Title: Terbufos_CONF279_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391423
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 1.842957
S1 C11 1.793030
S2 P4 2.078291
S2 C11 1.830357
S3 P4 1.929154
P4 O6 1.594934
P4 O5 1.603952
O5 C12 1.438538
O6 C13 1.445154
C7 C9 1.521802
C7 C8 1.526957
C7 C10 1.522491
C8 H16 1.091808
C8 H18 1.091888
C8 H17 1.092184
C9 H21 1.093410
C9 H20 1.090468
C9 H19 1.090342
C10 H22 1.091991
C10 H24 1.093598
C10 H23 1.091095
C11 H26 1.090627
C11 H25 1.089452
C12 H27 1.092700
C12 H28 1.091930
C12 C14 1.506564
C13 H29 1.092358
C13 H30 1.089962
C13 C15 1.507089
C14 H33 1.090437
C14 H31 1.090400
C14 H32 1.090451
C15 H35 1.090676
C15 H36 1.089549
C15 H34 1.090881

Solvation input

CPCM Dielectric -0.01730744Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2042.19979444 Eh
Nuclear Repulsion 1715.31446889 Eh
Electronic Energy -3757.51426333 Eh
One Electron Energy -6226.49817373 Eh
Two Electron Energy 2468.98391040 Eh
Potential Energy -4079.15780945 Eh
Kinetic Energy 2036.95801501 Eh
Virial Ratio 2.00257334
Dispersion correction -0.017412977 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.98910 -11.59836 0.39074
y 5.20719 -5.53402 -0.32682
z 6.70103 -5.65502 1.04600
μ [Debye] 2.95725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.19979444 Eh
Final Single Point Energy -2042.21720742
CPCM Dielectric -0.01730744 Eh
Nuclear Repulsion 1715.31446889 Eh
Dispersion correction -0.017412977 Eh

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