GENERAL INFO

Title: Terbufos_CONF147_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391156
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 1.791396
S1 C7 1.845585
S2 C11 1.828898
S2 P4 2.081830
S3 P4 1.928607
P4 O6 1.603860
P4 O5 1.595279
O5 C12 1.444544
O6 C13 1.444311
C7 C10 1.526869
C7 C9 1.523461
C7 C8 1.520385
C8 H16 1.090815
C8 H17 1.092396
C8 H18 1.090661
C9 H20 1.093029
C9 H21 1.090092
C9 H19 1.088865
C10 H24 1.091801
C10 H23 1.090654
C10 H22 1.091978
C11 H25 1.089772
C11 H26 1.089933
C12 C14 1.506553
C12 H27 1.090409
C12 H28 1.091287
C13 H29 1.089272
C13 C15 1.507322
C13 H30 1.092846
C14 H32 1.090030
C14 H33 1.090237
C14 H31 1.090069
C15 H34 1.090507
C15 H35 1.089587
C15 H36 1.090066

Solvation input

CPCM Dielectric -0.01862416Eh

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 -2042.18608835 Eh
Nuclear Repulsion 1730.49771514 Eh
Electronic Energy -3772.68380349 Eh
One Electron Energy -6256.88866092 Eh
Two Electron Energy 2484.20485743 Eh
Potential Energy -4079.16551081 Eh
Kinetic Energy 2036.97942247 Eh
Virial Ratio 2.00255607
Dispersion correction -0.018351916 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.01667 -7.38202 0.63465
y -10.00350 10.26775 0.26425
z 9.17458 -8.24816 0.92642
μ [Debye] 2.93228

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.18608835 Eh
Final Single Point Energy -2042.20444026
CPCM Dielectric -0.01862416 Eh
Nuclear Repulsion 1730.49771514 Eh
Dispersion correction -0.018351916 Eh

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