GENERAL INFO

Title: Prothiofos_CONF149_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394257
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 1.721448
Cl2 C18 1.729059
S3 C8 1.825316
S3 P5 2.076816
S4 P5 1.916884
P5 O7 1.598158
P5 O6 1.627178
O6 C11 1.361830
O7 C12 1.447077
C8 H19 1.091003
C8 H20 1.092390
C8 C9 1.516265
C9 C10 1.520936
C9 H21 1.091755
C9 H22 1.092086
C10 H24 1.091498
C10 H23 1.091670
C10 H25 1.090607
C11 C14 1.386464
C11 C13 1.391959
C12 H26 1.093460
C12 H27 1.090072
C12 C15 1.506815
C13 C16 1.384859
C14 C17 1.384820
C14 H28 1.081422
C15 H30 1.091189
C15 H31 1.090528
C15 H29 1.091324
C16 C18 1.384758
C16 H32 1.081395
C17 C18 1.384602
C17 H33 1.081102

Solvation input

CPCM Dielectric -0.01571303Eh

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 -2637.01105218 Eh
Nuclear Repulsion 2137.69165664 Eh
Electronic Energy -4774.70270881 Eh
One Electron Energy -7887.23242670 Eh
Two Electron Energy 3112.52971789 Eh
Potential Energy -5268.01339472 Eh
Kinetic Energy 2631.00234254 Eh
Virial Ratio 2.00228381
Dispersion correction -0.018463858 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.71036 -27.31067 0.39969
y -6.63330 6.12804 -0.50525
z -3.99983 2.22997 -1.76986
μ [Debye] 4.78739

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.01105218 Eh
Final Single Point Energy -2637.02951604
CPCM Dielectric -0.01571303 Eh
Nuclear Repulsion 2137.69165664 Eh
Dispersion correction -0.018463858 Eh

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