GENERAL INFO

Title: Prothiofos_CONF163_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394243
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15Cl2O2PS2
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
Cl1 C13 1.720208
Cl2 C18 1.728814
S3 P5 2.077562
S3 C8 1.829139
S4 P5 1.922111
P5 O7 1.591656
P5 O6 1.634565
O6 C11 1.363862
O7 C12 1.442686
C8 C9 1.516567
C8 H20 1.092115
C8 H19 1.089416
C9 H21 1.094171
C9 H22 1.092441
C9 C10 1.518781
C10 H24 1.091841
C10 H23 1.090666
C10 H25 1.090398
C11 C14 1.386185
C11 C13 1.391082
C12 H26 1.092530
C12 C15 1.505965
C12 H27 1.091020
C13 C16 1.385582
C14 H28 1.081261
C14 C17 1.384248
C15 H29 1.090393
C15 H31 1.090065
C15 H30 1.090267
C16 C18 1.384761
C16 H32 1.081242
C17 C18 1.385476
C17 H33 1.081152

Solvation input

CPCM Dielectric -0.01408877Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2637.01087218 Eh
Nuclear Repulsion 2178.17436419 Eh
Electronic Energy -4815.18523637 Eh
One Electron Energy -7968.37382277 Eh
Two Electron Energy 3153.18858640 Eh
Potential Energy -5268.03346378 Eh
Kinetic Energy 2631.02259160 Eh
Virial Ratio 2.00227603
Dispersion correction -0.020187231 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.45244 -21.68489 0.76755
y -4.91878 4.22675 -0.69203
z 6.30644 -6.29299 0.01345
μ [Debye] 2.62706

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.01087218 Eh
Final Single Point Energy -2637.03105941
CPCM Dielectric -0.01408877 Eh
Nuclear Repulsion 2178.17436419 Eh
Dispersion correction -0.020187231 Eh

Report data Creative Commons License
This HTML file Creative Commons License