GENERAL INFO

Title: Ethiofencarb_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384250
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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
S1 C6 1.821121
S1 C11 1.814336
O2 C14 1.355302
O2 C7 1.378114
O3 C14 1.211491
N4 H27 1.007601
N4 C14 1.334932
N4 C15 1.442718
C5 C8 1.392397
C5 C6 1.496027
C5 C7 1.393173
C6 H16 1.091017
C6 H17 1.090407
C7 C9 1.382936
C8 H18 1.083634
C8 C10 1.388001
C9 H19 1.083040
C9 C12 1.388098
C10 H22 1.082208
C10 C12 1.386129
C11 H20 1.092041
C11 C13 1.515374
C11 H21 1.091797
C12 H23 1.082095
C13 H26 1.091914
C13 H24 1.089970
C13 H25 1.090505
C15 H28 1.086512
C15 H30 1.089009
C15 H29 1.091608

Solvation input

CPCM Dielectric -0.02683759Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1031.71450214 Eh
Nuclear Repulsion 1123.19340863 Eh
Electronic Energy -2154.90791077 Eh
One Electron Energy -3642.60649349 Eh
Two Electron Energy 1487.69858273 Eh
Potential Energy -2059.94228350 Eh
Kinetic Energy 1028.22778136 Eh
Virial Ratio 2.00339100
Dispersion correction -0.012965132 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.82380 3.88721 0.06341
y 6.91853 -6.54612 0.37241
z -0.30788 1.19551 0.88763
μ [Debye] 2.45201

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.71450214 Eh
Final Single Point Energy -1031.72746727
CPCM Dielectric -0.02683759 Eh
Nuclear Repulsion 1123.19340863 Eh
Dispersion correction -0.012965132 Eh

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