GENERAL INFO

Title: Terbufos_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391513
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 1.846713
S1 C11 1.792103
S2 P4 2.079286
S2 C11 1.826121
S3 P4 1.928896
P4 O6 1.596504
P4 O5 1.603870
O5 C12 1.440440
O6 C13 1.445031
C7 C8 1.520168
C7 C9 1.526997
C7 C10 1.524017
C8 H16 1.091078
C8 H18 1.092695
C8 H17 1.091001
C9 H20 1.090601
C9 H19 1.092046
C9 H21 1.092152
C10 H22 1.093443
C10 H23 1.090253
C10 H24 1.088532
C11 H25 1.090715
C11 H26 1.090325
C12 C14 1.508331
C12 H27 1.089315
C12 H28 1.091852
C13 H29 1.092108
C13 H30 1.089403
C13 C15 1.506044
C14 H33 1.090267
C14 H32 1.090161
C14 H31 1.091047
C15 H35 1.089498
C15 H36 1.090677
C15 H34 1.090119

Solvation input

CPCM Dielectric -0.01617651Eh

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 -2042.19807568 Eh
Nuclear Repulsion 1734.19261294 Eh
Electronic Energy -3776.39068863 Eh
One Electron Energy -6264.20688277 Eh
Two Electron Energy 2487.81619415 Eh
Potential Energy -4079.16891927 Eh
Kinetic Energy 2036.97084359 Eh
Virial Ratio 2.00256618
Dispersion correction -0.018614036 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.29628 -13.08583 0.21044
y 2.07138 -2.42473 -0.35335
z 7.28309 -6.19737 1.08572
μ [Debye] 2.95104

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.19807568 Eh
Final Single Point Energy -2042.21668972
CPCM Dielectric -0.01617651 Eh
Nuclear Repulsion 1734.19261294 Eh
Dispersion correction -0.018614036 Eh

Report data Creative Commons License
This HTML file Creative Commons License