GENERAL INFO

Title: Thiocyclam_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343230
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H11NS3
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 S3 2.064361
S1 C6 1.819090
S2 S3 2.064351
S2 C7 1.819098
N4 C9 1.450689
N4 C8 1.450688
N4 C5 1.453936
C5 H10 1.107256
C5 C7 1.531590
C5 C6 1.531591
C6 H11 1.090335
C6 H12 1.091069
C7 H14 1.090335
C7 H13 1.091069
C8 H15 1.089411
C8 H17 1.100474
C8 H16 1.089686
C9 H20 1.089410
C9 H18 1.100474
C9 H19 1.089686

Solvation input

CPCM Dielectric -0.01602938Eh

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 -1446.54314144 Eh
Nuclear Repulsion 786.82931953 Eh
Electronic Energy -2233.37246097 Eh
One Electron Energy -3556.08133692 Eh
Two Electron Energy 1322.70887594 Eh
Potential Energy -2889.77210154 Eh
Kinetic Energy 1443.22896010 Eh
Virial Ratio 2.00229637
Dispersion correction -0.008579807 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.30206 -17.53454 1.76752
y -0.00321 0.00285 -0.00035
z -4.03408 2.59812 -1.43596
μ [Debye] 5.78844

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1446.54314144 Eh
Final Single Point Energy -1446.55172125
CPCM Dielectric -0.01602938 Eh
Nuclear Repulsion 786.82931953 Eh
Dispersion correction -0.008579807 Eh

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