GENERAL INFO

Title: Thiocyclam_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343233
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 C6 1.820787
S1 S3 2.060913
S2 S3 2.058331
S2 C7 1.819040
N4 C8 1.448439
N4 C9 1.442499
N4 C5 1.447573
C5 C7 1.541977
C5 C6 1.535864
C5 H10 1.097338
C6 H11 1.091367
C6 H12 1.091673
C7 H14 1.093093
C7 H13 1.091978
C8 H16 1.098625
C8 H15 1.092268
C8 H17 1.086051
C9 H18 1.091129
C9 H20 1.102065
C9 H19 1.091289

Total SCF energy

Value Units
Total Energy -1446.52999678 Eh
Nuclear Repulsion 785.65159998 Eh
Electronic Energy -2232.18159676 Eh
One Electron Energy -3553.47499958 Eh
Two Electron Energy 1321.29340282 Eh
Potential Energy -2889.79895331 Eh
Kinetic Energy 1443.26895653 Eh
Virial Ratio 2.00225948
Dispersion correction -0.009092334 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.32820 -17.39895 0.92925
y 0.32816 -0.28603 0.04213
z -3.07649 2.34644 -0.73005
μ [Debye] 3.00561

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1446.52999678 Eh
Final Single Point Energy -1446.53908911
Nuclear Repulsion 785.65159998 Eh
Dispersion correction -0.009092334 Eh

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