GENERAL INFO

Title: Aldicarb_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387650
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H14N2O2S
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 C10 1.804087
S1 C6 1.843994
O2 N4 1.385793
O2 C11 1.361146
O3 C11 1.212458
N4 C9 1.263368
N5 H23 1.008434
N5 C12 1.442050
N5 C11 1.332479
C6 C7 1.522671
C6 C8 1.522999
C6 C9 1.495292
C7 H13 1.090654
C7 H15 1.089898
C7 H14 1.090333
C8 H16 1.090006
C8 H17 1.090342
C8 H18 1.092375
C9 H19 1.090006
C10 H22 1.087800
C10 H20 1.088771
C10 H21 1.090311
C12 H24 1.090861
C12 H26 1.089440
C12 H25 1.086099

Solvation input

CPCM Dielectric -0.02740550Eh

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 -933.37394422 Eh
Nuclear Repulsion 826.21195438 Eh
Electronic Energy -1759.58589860 Eh
One Electron Energy -2918.08885932 Eh
Two Electron Energy 1158.50296073 Eh
Potential Energy -1863.74411363 Eh
Kinetic Energy 930.37016941 Eh
Virial Ratio 2.00322858
Dispersion correction -0.009149979 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.96165 -5.93969 2.02196
y -6.06236 4.80779 -1.25458
z -1.70785 1.05110 -0.65676
μ [Debye] 6.27449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.37394422 Eh
Final Single Point Energy -933.3830942
CPCM Dielectric -0.0274055 Eh
Nuclear Repulsion 826.21195438 Eh
Dispersion correction -0.009149979 Eh

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