GENERAL INFO

Title: Prothiofos_CONF380_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394146
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 1.720953
Cl2 C18 1.728907
S3 P5 2.067943
S3 C8 1.827780
S4 P5 1.924284
P5 O6 1.638345
P5 O7 1.591235
O6 C11 1.364970
O7 C12 1.448522
C8 H19 1.092264
C8 C9 1.517033
C8 H20 1.090864
C9 H22 1.092442
C9 H21 1.091976
C9 C10 1.521190
C10 H24 1.090435
C10 H25 1.091459
C10 H23 1.091546
C11 C14 1.385945
C11 C13 1.391077
C12 C15 1.506992
C12 H27 1.091801
C12 H26 1.089450
C13 C16 1.385450
C14 C17 1.384588
C14 H28 1.081062
C15 H30 1.089656
C15 H29 1.090860
C15 H31 1.090393
C16 C18 1.385046
C16 H32 1.081448
C17 H33 1.081134
C17 C18 1.385466

Solvation input

CPCM Dielectric -0.01433170Eh

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 -2637.01106260 Eh
Nuclear Repulsion 2117.33963645 Eh
Electronic Energy -4754.35069905 Eh
One Electron Energy -7847.01491774 Eh
Two Electron Energy 3092.66421869 Eh
Potential Energy -5268.02906146 Eh
Kinetic Energy 2631.01799887 Eh
Virial Ratio 2.00227785
Dispersion correction -0.017148027 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.10619 -40.99570 1.11049
y -8.93850 9.05589 0.11739
z 12.33806 -12.03347 0.30459
μ [Debye] 2.94206

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.0110626 Eh
Final Single Point Energy -2637.02821063
CPCM Dielectric -0.0143317 Eh
Nuclear Repulsion 2117.33963645 Eh
Dispersion correction -0.017148027 Eh

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