GENERAL INFO

Title: Prothiofos_CONF523_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394075
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 1.721057
Cl2 C18 1.729570
S3 C8 1.829984
S3 P5 2.079930
S4 P5 1.920276
P5 O7 1.590474
P5 O6 1.644133
O6 C11 1.362893
O7 C12 1.447384
C8 C9 1.515480
C8 H19 1.089481
C8 H20 1.092166
C9 H21 1.094079
C9 H22 1.092307
C9 C10 1.518305
C10 H25 1.090539
C10 H23 1.091514
C10 H24 1.091825
C11 C13 1.390362
C11 C14 1.385459
C12 H26 1.088774
C12 H27 1.090472
C12 C15 1.507980
C13 C16 1.385479
C14 C17 1.384665
C14 H28 1.082148
C15 H29 1.091006
C15 H31 1.090289
C15 H30 1.088561
C16 C18 1.385232
C16 H32 1.081483
C17 H33 1.081267
C17 C18 1.385515

Solvation input

CPCM Dielectric -0.01456281Eh

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 -2637.00792766 Eh
Nuclear Repulsion 2157.75839607 Eh
Electronic Energy -4794.76632373 Eh
One Electron Energy -7927.52669499 Eh
Two Electron Energy 3132.76037126 Eh
Potential Energy -5268.00888021 Eh
Kinetic Energy 2631.00095255 Eh
Virial Ratio 2.00228315
Dispersion correction -0.019619334 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.18328 -21.79171 0.39156
y -13.64876 13.06351 -0.58525
z 0.89407 -1.48368 -0.58961
μ [Debye] 2.33442

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.00792766 Eh
Final Single Point Energy -2637.02754699
CPCM Dielectric -0.01456281 Eh
Nuclear Repulsion 2157.75839607 Eh
Dispersion correction -0.019619334 Eh

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