GENERAL INFO

Title: Metam_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351608
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 1.767113
S1 H10 1.337293
S2 C5 1.661103
N3 C4 1.445587
N3 H6 1.011002
N3 C5 1.322870
C4 H8 1.088561
C4 H9 1.088646
C4 H7 1.086205

Solvation input

CPCM Dielectric -0.01794209Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -930.39971406 Eh
Nuclear Repulsion 276.62877671 Eh
Electronic Energy -1207.02849077 Eh
One Electron Energy -1830.60069862 Eh
Two Electron Energy 623.57220784 Eh
Potential Energy -1858.86614978 Eh
Kinetic Energy 928.46643572 Eh
Virial Ratio 2.00208223
Dispersion correction -0.001888770 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.35725 -3.36266 0.99459
y -6.10483 3.95369 -2.15114
z 0.00527 -0.00377 0.00150
μ [Debye] 6.02390

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -930.39971406 Eh
Final Single Point Energy -930.40160283
CPCM Dielectric -0.01794209 Eh
Nuclear Repulsion 276.62877671 Eh
Dispersion correction -0.001888770 Eh

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