GENERAL INFO

Title: Prothiofos_CONF599_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394041
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 1.720027
Cl2 C18 1.728613
S3 P5 2.066885
S3 C8 1.838716
S4 P5 1.925519
P5 O7 1.594622
P5 O6 1.634227
O6 C11 1.366484
O7 C12 1.443545
C8 H20 1.091155
C8 C9 1.516668
C8 H19 1.090256
C9 H21 1.094163
C9 H22 1.091427
C9 C10 1.518704
C10 H23 1.090691
C10 H25 1.092110
C10 H24 1.091672
C11 C14 1.385609
C11 C13 1.390414
C12 H26 1.091253
C12 H27 1.089237
C12 C15 1.506280
C13 C16 1.385348
C14 C17 1.384884
C14 H28 1.081807
C15 H31 1.089954
C15 H30 1.091200
C15 H29 1.090630
C16 H32 1.081532
C16 C18 1.385344
C17 H33 1.081366
C17 C18 1.385851

Solvation input

CPCM Dielectric -0.01491128Eh

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 -2637.00900288 Eh
Nuclear Repulsion 2135.39933173 Eh
Electronic Energy -4772.40833461 Eh
One Electron Energy -7882.86473005 Eh
Two Electron Energy 3110.45639544 Eh
Potential Energy -5268.01816176 Eh
Kinetic Energy 2631.00915888 Eh
Virial Ratio 2.00228043
Dispersion correction -0.018903397 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.33485 -29.33642 0.99844
y -13.78913 14.30776 0.51863
z 11.41203 -10.90432 0.50771
μ [Debye] 3.13747

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.00900288 Eh
Final Single Point Energy -2637.02790628
CPCM Dielectric -0.01491128 Eh
Nuclear Repulsion 2135.39933173 Eh
Dispersion correction -0.018903397 Eh

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