GENERAL INFO

Title: Prothiofos_CONF502_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394086
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 1.719269
Cl2 C18 1.728972
S3 C8 1.833565
S3 P5 2.075034
S4 P5 1.923498
P5 O6 1.637751
P5 O7 1.591023
O6 C11 1.366140
O7 C12 1.444284
C8 H19 1.089316
C8 H20 1.090534
C8 C9 1.519554
C9 H21 1.093670
C9 H22 1.092864
C9 C10 1.518937
C10 H23 1.091418
C10 H25 1.090754
C10 H24 1.090554
C11 C13 1.391555
C11 C14 1.385806
C12 H26 1.088547
C12 H27 1.091621
C12 C15 1.507996
C13 C16 1.384963
C14 H28 1.081800
C14 C17 1.385289
C15 H30 1.089963
C15 H31 1.090734
C15 H29 1.090598
C16 C18 1.385494
C16 H32 1.081381
C17 C18 1.385018
C17 H33 1.081189

Solvation input

CPCM Dielectric -0.01409985Eh

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 -2637.00790509 Eh
Nuclear Repulsion 2154.33679327 Eh
Electronic Energy -4791.34469836 Eh
One Electron Energy -7920.75854486 Eh
Two Electron Energy 3129.41384650 Eh
Potential Energy -5268.03136114 Eh
Kinetic Energy 2631.02345605 Eh
Virial Ratio 2.00227457
Dispersion correction -0.018704442 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.13866 -34.44165 0.69701
y -14.92675 14.00357 -0.92318
z 6.49123 -6.56477 -0.07355
μ [Debye] 2.94617

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.00790509 Eh
Final Single Point Energy -2637.02660953
CPCM Dielectric -0.01409985 Eh
Nuclear Repulsion 2154.33679327 Eh
Dispersion correction -0.018704442 Eh

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