GENERAL INFO

Title: Terbufos_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391161
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 1.842109
S1 C11 1.791599
S2 C11 1.832707
S2 P4 2.075866
S3 P4 1.928826
P4 O6 1.605373
P4 O5 1.598628
O5 C12 1.447265
O6 C13 1.441600
C7 C8 1.521773
C7 C10 1.525876
C7 C9 1.521218
C8 H18 1.091342
C8 H16 1.092918
C8 H17 1.090208
C9 H19 1.089635
C9 H20 1.092749
C9 H21 1.090038
C10 H22 1.091631
C10 H23 1.091389
C10 H24 1.091354
C11 H25 1.090586
C11 H26 1.089192
C12 H27 1.089452
C12 C14 1.506253
C12 H28 1.092157
C13 H30 1.088713
C13 C15 1.508026
C13 H29 1.091468
C14 H32 1.090579
C14 H33 1.089394
C14 H31 1.090538
C15 H36 1.089724
C15 H34 1.089984
C15 H35 1.090526

Solvation input

CPCM Dielectric -0.01953226Eh

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 -2042.18541646 Eh
Nuclear Repulsion 1737.16511029 Eh
Electronic Energy -3779.35052675 Eh
One Electron Energy -6270.36678752 Eh
Two Electron Energy 2491.01626077 Eh
Potential Energy -4079.17391949 Eh
Kinetic Energy 2036.98850303 Eh
Virial Ratio 2.00255127
Dispersion correction -0.018335169 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.38098 -10.89128 0.48970
y -7.80468 8.14815 0.34347
z 6.79444 -5.87433 0.92011
μ [Debye] 2.78947

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.18541646 Eh
Final Single Point Energy -2042.20375163
CPCM Dielectric -0.01953226 Eh
Nuclear Repulsion 1737.16511029 Eh
Dispersion correction -0.018335169 Eh

Report data Creative Commons License
This HTML file Creative Commons License