GENERAL INFO

Title: Terbufos_CONF231_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391098
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 C11 1.791166
S1 C7 1.841702
S2 C11 1.834296
S2 P4 2.076843
S3 P4 1.929078
P4 O6 1.605549
P4 O5 1.596868
O5 C12 1.448451
O6 C13 1.444581
C7 C9 1.522261
C7 C8 1.526129
C7 C10 1.521674
C8 H16 1.091561
C8 H18 1.091278
C8 H17 1.091694
C9 H21 1.091435
C9 H20 1.092674
C9 H19 1.090292
C10 H22 1.089817
C10 H23 1.089924
C10 H24 1.092757
C11 H26 1.089106
C11 H25 1.090808
C12 H28 1.091856
C12 H27 1.089359
C12 C14 1.506765
C13 H29 1.089330
C13 C15 1.506771
C13 H30 1.092549
C14 H31 1.090740
C14 H32 1.089267
C14 H33 1.090444
C15 H36 1.090434
C15 H34 1.089783
C15 H35 1.090172

Solvation input

CPCM Dielectric -0.01959423Eh

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 -2042.18588429 Eh
Nuclear Repulsion 1731.03619251 Eh
Electronic Energy -3773.22207680 Eh
One Electron Energy -6258.04661177 Eh
Two Electron Energy 2484.82453497 Eh
Potential Energy -4079.16283139 Eh
Kinetic Energy 2036.97694710 Eh
Virial Ratio 2.00255719
Dispersion correction -0.018167683 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.45337 -7.82800 0.62537
y -10.78338 10.89786 0.11448
z 5.27531 -4.33191 0.94340
μ [Debye] 2.89161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.18588429 Eh
Final Single Point Energy -2042.20405197
CPCM Dielectric -0.01959423 Eh
Nuclear Repulsion 1731.03619251 Eh
Dispersion correction -0.018167683 Eh

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