GENERAL INFO

Title: Metam_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351607
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 1.751073
S1 H10 1.344705
S2 C5 1.662146
N3 H6 1.010699
N3 C4 1.446564
N3 C5 1.322625
C4 H9 1.090193
C4 H8 1.085308
C4 H7 1.090033

Solvation input

CPCM Dielectric -0.02377829Eh

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 -930.40067479 Eh
Nuclear Repulsion 277.02945523 Eh
Electronic Energy -1207.43013003 Eh
One Electron Energy -1831.34764874 Eh
Two Electron Energy 623.91751872 Eh
Potential Energy -1858.85965820 Eh
Kinetic Energy 928.45898341 Eh
Virial Ratio 2.00209131
Dispersion correction -0.002111220 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.82554 -4.25631 1.56923
y -8.03166 5.15684 -2.87483
z -0.00794 -0.00548 -0.01341
μ [Debye] 8.32504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -930.40067479 Eh
Final Single Point Energy -930.40278601
CPCM Dielectric -0.02377829 Eh
Nuclear Repulsion 277.02945523 Eh
Dispersion correction -0.002111220 Eh

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