GENERAL INFO

Title: Aldicarb_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387646
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 C6 1.843424
S1 C10 1.804117
O2 N4 1.385465
O2 C11 1.361755
O3 C11 1.212007
N4 C9 1.264876
N5 H23 1.008341
N5 C12 1.442244
N5 C11 1.332141
C6 C8 1.518195
C6 C7 1.526288
C6 C9 1.493039
C7 H14 1.090197
C7 H13 1.091142
C7 H15 1.091350
C8 H16 1.089064
C8 H18 1.091923
C8 H17 1.089933
C9 H19 1.089989
C10 H20 1.088520
C10 H22 1.089806
C10 H21 1.090010
C12 H24 1.090632
C12 H26 1.089666
C12 H25 1.085923

Solvation input

CPCM Dielectric -0.02596183Eh

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 -933.37594239 Eh
Nuclear Repulsion 836.67798244 Eh
Electronic Energy -1770.05392483 Eh
One Electron Energy -2938.86691353 Eh
Two Electron Energy 1168.81298870 Eh
Potential Energy -1863.74778524 Eh
Kinetic Energy 930.37184284 Eh
Virial Ratio 2.00322892
Dispersion correction -0.009594967 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.96900 -3.47291 1.49609
y 0.71376 -0.45554 0.25822
z 10.05328 -7.89589 2.15740
μ [Debye] 6.70540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.37594239 Eh
Final Single Point Energy -933.38553736
CPCM Dielectric -0.02596183 Eh
Nuclear Repulsion 836.67798244 Eh
Dispersion correction -0.009594967 Eh

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