GENERAL INFO

Title: Thiocyclam_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343234
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 2.060693
S1 C6 1.817213
S2 S3 2.060651
S2 C7 1.817237
N4 C9 1.443716
N4 C8 1.443715
N4 C5 1.444626
C5 H10 1.110733
C5 C7 1.535367
C5 C6 1.535363
C6 H11 1.090757
C6 H12 1.091376
C7 H14 1.090758
C7 H13 1.091376
C8 H15 1.089690
C8 H17 1.102489
C8 H16 1.089215
C9 H20 1.089692
C9 H18 1.102489
C9 H19 1.089215

Total SCF energy

Value Units
Total Energy -1446.53151066 Eh
Nuclear Repulsion 791.19942527 Eh
Electronic Energy -2237.73093592 Eh
One Electron Energy -3564.61160771 Eh
Two Electron Energy 1326.88067179 Eh
Potential Energy -2889.79553222 Eh
Kinetic Energy 1443.26402156 Eh
Virial Ratio 2.00226396
Dispersion correction -0.008630045 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.55561 -17.41570 1.13991
y -0.00331 0.00303 -0.00028
z -4.23684 3.42836 -0.80848
μ [Debye] 3.55219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1446.53151066 Eh
Final Single Point Energy -1446.5401407
Nuclear Repulsion 791.19942527 Eh
Dispersion correction -0.008630045 Eh

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