GENERAL INFO

Title: Terbufos_CONF231_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391467
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 1.792934
S1 C7 1.843908
S2 C11 1.832264
S2 P4 2.078136
S3 P4 1.929349
P4 O6 1.604200
P4 O5 1.595135
O5 C12 1.445391
O6 C13 1.441954
C7 C8 1.526293
C7 C9 1.522375
C7 C10 1.521533
C8 H16 1.091890
C8 H18 1.091198
C8 H17 1.092078
C9 H21 1.091654
C9 H20 1.093246
C9 H19 1.090612
C10 H23 1.089942
C10 H22 1.090160
C10 H24 1.093157
C11 H26 1.089400
C11 H25 1.090916
C12 H28 1.092162
C12 H27 1.089740
C12 C14 1.507093
C13 H29 1.089981
C13 C15 1.507179
C13 H30 1.092800
C14 H31 1.090893
C14 H32 1.089358
C14 H33 1.090331
C15 H36 1.090634
C15 H34 1.090001
C15 H35 1.090403

Solvation input

CPCM Dielectric -0.01708371Eh

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 -2042.19866111 Eh
Nuclear Repulsion 1724.62244284 Eh
Electronic Energy -3766.82110396 Eh
One Electron Energy -6245.11590095 Eh
Two Electron Energy 2478.29479700 Eh
Potential Energy -4079.16701510 Eh
Kinetic Energy 2036.96835399 Eh
Virial Ratio 2.00256769
Dispersion correction -0.017870787 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.51636 -7.94877 0.56759
y -10.42714 10.57723 0.15009
z 5.25622 -4.30410 0.95212
μ [Debye] 2.84321

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.19866111 Eh
Final Single Point Energy -2042.2165319
CPCM Dielectric -0.01708371 Eh
Nuclear Repulsion 1724.62244284 Eh
Dispersion correction -0.017870787 Eh

Report data Creative Commons License
This HTML file Creative Commons License