GENERAL INFO

Title: Prothiofos_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394151
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 1.719870
Cl2 C18 1.728935
S3 P5 2.079824
S3 C8 1.826161
S4 P5 1.922306
P5 O7 1.592382
P5 O6 1.638256
O6 C11 1.364993
O7 C12 1.442773
C8 C9 1.516017
C8 H20 1.092345
C8 H19 1.090437
C9 C10 1.521631
C9 H22 1.092142
C9 H21 1.092131
C10 H24 1.090604
C10 H25 1.091549
C10 H23 1.091306
C11 C14 1.386548
C11 C13 1.391051
C12 H26 1.089012
C12 H27 1.091793
C12 C15 1.508048
C13 C16 1.385987
C14 C17 1.384320
C14 H28 1.081120
C15 H30 1.090008
C15 H31 1.091004
C15 H29 1.090141
C16 H32 1.081244
C16 C18 1.384844
C17 H33 1.081215
C17 C18 1.385499

Solvation input

CPCM Dielectric -0.01377943Eh

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 -2637.00986429 Eh
Nuclear Repulsion 2171.96253968 Eh
Electronic Energy -4808.97240397 Eh
One Electron Energy -7956.00893641 Eh
Two Electron Energy 3147.03653244 Eh
Potential Energy -5268.02917606 Eh
Kinetic Energy 2631.01931177 Eh
Virial Ratio 2.00227689
Dispersion correction -0.019523993 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.51019 -24.70957 0.80062
y -11.18019 10.62661 -0.55359
z 8.48335 -8.40895 0.07440
μ [Debye] 2.48133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.00986429 Eh
Final Single Point Energy -2637.02938828
CPCM Dielectric -0.01377943 Eh
Nuclear Repulsion 2171.96253968 Eh
Dispersion correction -0.019523993 Eh

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