GENERAL INFO

Title: Metam_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351611
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 1.760897
S1 H10 1.347614
S2 C5 1.657084
N3 C4 1.443830
N3 H6 1.010107
N3 C5 1.323725
C4 H9 1.085438
C4 H8 1.089605
C4 H7 1.089607

Solvation input

CPCM Dielectric -0.01997830Eh

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 -930.40342211 Eh
Nuclear Repulsion 276.37041275 Eh
Electronic Energy -1206.77383485 Eh
One Electron Energy -1830.17902063 Eh
Two Electron Energy 623.40518578 Eh
Potential Energy -1858.86566238 Eh
Kinetic Energy 928.46224027 Eh
Virial Ratio 2.00209075
Dispersion correction -0.001934699 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.20205 -5.60776 0.59429
y -6.37470 3.46253 -2.91217
z -0.00132 0.00042 -0.00090
μ [Debye] 7.55470

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -930.40342211 Eh
Final Single Point Energy -930.4053568
CPCM Dielectric -0.0199783 Eh
Nuclear Repulsion 276.37041275 Eh
Dispersion correction -0.001934699 Eh

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