GENERAL INFO

Title: Metam_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351612
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C2H5NS2
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 C5 1.768355
S1 H10 1.337360
S2 C5 1.659860
N3 C4 1.444330
N3 H6 1.011096
N3 C5 1.323666
C4 H8 1.089529
C4 H9 1.089613
C4 H7 1.086812

Solvation input

CPCM Dielectric -0.01552819Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -930.40279794 Eh
Nuclear Repulsion 276.56950631 Eh
Electronic Energy -1206.97230425 Eh
One Electron Energy -1830.48335283 Eh
Two Electron Energy 623.51104858 Eh
Potential Energy -1858.86830133 Eh
Kinetic Energy 928.46550338 Eh
Virial Ratio 2.00208656
Dispersion correction -0.001889441 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.35844 -3.40761 0.95083
y -6.10515 4.03583 -2.06932
z 0.00528 -0.00383 0.00145
μ [Debye] 5.78848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -930.40279794 Eh
Final Single Point Energy -930.40468739
CPCM Dielectric -0.01552819 Eh
Nuclear Repulsion 276.56950631 Eh
Dispersion correction -0.001889441 Eh

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