GENERAL INFO

Title: Aldicarb_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387648
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 1.805176
S1 C6 1.843598
O2 C11 1.361028
O2 N4 1.385218
O3 C11 1.212279
N4 C9 1.263239
N5 H23 1.008638
N5 C12 1.442124
N5 C11 1.331565
C6 C7 1.522816
C6 C8 1.523790
C6 C9 1.496116
C7 H15 1.090853
C7 H14 1.090638
C7 H13 1.089253
C8 H16 1.090272
C8 H17 1.090071
C8 H18 1.093094
C9 H19 1.089973
C10 H22 1.088793
C10 H20 1.088447
C10 H21 1.089787
C12 H24 1.085799
C12 H25 1.090233
C12 H26 1.090051

Solvation input

CPCM Dielectric -0.02718247Eh

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 -933.37304573 Eh
Nuclear Repulsion 828.61403287 Eh
Electronic Energy -1761.98707860 Eh
One Electron Energy -2922.86258004 Eh
Two Electron Energy 1160.87550145 Eh
Potential Energy -1863.74336468 Eh
Kinetic Energy 930.37031894 Eh
Virial Ratio 2.00322745
Dispersion correction -0.009183408 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.18928 -5.39424 1.79504
y -4.34704 3.49725 -0.84979
z -2.61715 1.71922 -0.89793
μ [Debye] 5.54007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.37304573 Eh
Final Single Point Energy -933.38222914
CPCM Dielectric -0.02718247 Eh
Nuclear Repulsion 828.61403287 Eh
Dispersion correction -0.009183408 Eh

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