GENERAL INFO

Title: Ethiofencarb_CONF127_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384264
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 C11 1.816113
S1 C6 1.822966
O2 C14 1.357402
O2 C7 1.378130
O3 C14 1.211289
N4 H27 1.007575
N4 C14 1.334174
N4 C15 1.443311
C5 C8 1.393808
C5 C6 1.497045
C5 C7 1.390751
C6 H17 1.090192
C6 H16 1.091145
C7 C9 1.385742
C8 H18 1.083432
C8 C10 1.385444
C9 C12 1.385497
C9 H19 1.083158
C10 C12 1.388314
C10 H22 1.082129
C11 H21 1.092118
C11 H20 1.091776
C11 C13 1.516390
C12 H23 1.082112
C13 H25 1.090056
C13 H26 1.092067
C13 H24 1.090469
C15 H30 1.089923
C15 H28 1.086827
C15 H29 1.091525

Solvation input

CPCM Dielectric -0.02837967Eh

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 -1031.71391147 Eh
Nuclear Repulsion 1101.64643382 Eh
Electronic Energy -2133.36034529 Eh
One Electron Energy -3599.61471458 Eh
Two Electron Energy 1466.25436929 Eh
Potential Energy -2059.93281109 Eh
Kinetic Energy 1028.21889962 Eh
Virial Ratio 2.00339909
Dispersion correction -0.011583344 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.55958 -1.54760 1.01198
y 10.55890 -9.63222 0.92668
z -4.02335 4.38891 0.36555
μ [Debye] 3.60941

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.71391147 Eh
Final Single Point Energy -1031.72549481
CPCM Dielectric -0.02837967 Eh
Nuclear Repulsion 1101.64643382 Eh
Dispersion correction -0.011583344 Eh

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