GENERAL INFO

Title: Ethiofencarb_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384241
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 1.820311
S1 C11 1.815338
O2 C7 1.375810
O2 C14 1.357332
O3 C14 1.211292
N4 H27 1.007812
N4 C14 1.334715
N4 C15 1.442717
C5 C6 1.496670
C5 C8 1.393035
C5 C7 1.392281
C6 H16 1.091415
C6 H17 1.091277
C7 C9 1.384811
C8 C10 1.387348
C8 H18 1.083607
C9 H19 1.082955
C9 C12 1.386993
C10 H22 1.082203
C10 C12 1.386986
C11 H21 1.091323
C11 H20 1.091871
C11 C13 1.517726
C12 H23 1.082134
C13 H25 1.090672
C13 H24 1.090841
C13 H26 1.090480
C15 H28 1.086708
C15 H30 1.089296
C15 H29 1.091458

Solvation input

CPCM Dielectric -0.02670355Eh

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 -1031.71430802 Eh
Nuclear Repulsion 1110.73107559 Eh
Electronic Energy -2142.44538361 Eh
One Electron Energy -3617.65976259 Eh
Two Electron Energy 1475.21437898 Eh
Potential Energy -2059.93417897 Eh
Kinetic Energy 1028.21987095 Eh
Virial Ratio 2.00339853
Dispersion correction -0.012065500 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.26506 2.33363 0.06857
y 7.03845 -6.22179 0.81666
z 2.62913 -2.02124 0.60788
μ [Debye] 2.59358

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.71430802 Eh
Final Single Point Energy -1031.72637352
CPCM Dielectric -0.02670355 Eh
Nuclear Repulsion 1110.73107559 Eh
Dispersion correction -0.012065500 Eh

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