GENERAL INFO

Title: Metam_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351613
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 H10 1.337546
S1 C5 1.766723
S2 C5 1.658205
N3 H6 1.009812
N3 C4 1.445334
N3 C5 1.324869
C4 H8 1.091340
C4 H7 1.086347
C4 H9 1.091358

Solvation input

CPCM Dielectric -0.01563422Eh

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 -930.40450979 Eh
Nuclear Repulsion 277.34874652 Eh
Electronic Energy -1207.75325631 Eh
One Electron Energy -1832.04725162 Eh
Two Electron Energy 624.29399531 Eh
Potential Energy -1858.86904003 Eh
Kinetic Energy 928.46453024 Eh
Virial Ratio 2.00208945
Dispersion correction -0.001914378 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.14865 -3.22751 0.92114
y -6.16979 4.10832 -2.06147
z -0.01408 0.00823 -0.00586
μ [Debye] 5.73916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -930.40450979 Eh
Final Single Point Energy -930.40642417
CPCM Dielectric -0.01563422 Eh
Nuclear Repulsion 277.34874652 Eh
Dispersion correction -0.001914378 Eh

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