GENERAL INFO

Title: Metam_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351610
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 1.773247
S1 H10 1.337381
S2 C5 1.655670
N3 C4 1.444157
N3 C5 1.325495
N3 H6 1.010873
C4 H8 1.084591
C4 H7 1.088883
C4 H9 1.088875

Solvation input

CPCM Dielectric -0.01701179Eh

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 -930.40014844 Eh
Nuclear Repulsion 275.88151203 Eh
Electronic Energy -1206.28166046 Eh
One Electron Energy -1829.21545407 Eh
Two Electron Energy 622.93379361 Eh
Potential Energy -1858.86930510 Eh
Kinetic Energy 928.46915667 Eh
Virial Ratio 2.00207976
Dispersion correction -0.001870179 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.53993 -5.21793 0.32200
y -4.17308 2.05377 -2.11930
z 0.00065 -0.00061 0.00004
μ [Debye] 5.44867

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -930.40014844 Eh
Final Single Point Energy -930.40201861
CPCM Dielectric -0.01701179 Eh
Nuclear Repulsion 275.88151203 Eh
Dispersion correction -0.001870179 Eh

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