GENERAL INFO

Title: S_23_R_1_23_R_1_23_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487460
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2S
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
N1 H10 1.017910
N1 S2 1.611974
N1 H11 1.018032
S2 N3 1.695313
N3 C4 1.319017
N3 H12 1.029294
C4 C5 1.445147
C4 C9 1.452506
C5 H13 1.078231
C5 C6 1.358103
C6 C7 1.416811
C6 H14 1.081748
C7 H15 1.084798
C7 C8 1.411341
C8 C9 1.357751
C8 H16 1.081843
C9 H17 1.085297

Total SCF energy

Value Units
Total Energy -739.19144026 Eh
Nuclear Repulsion 494.43362078 Eh
Electronic Energy -1233.62506104 Eh
One Electron Energy -1964.91670604 Eh
Two Electron Energy 731.29164500 Eh
Potential Energy -1475.30188672 Eh
Kinetic Energy 736.11044647 Eh
Virial Ratio 2.00418550

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -3.95765 3.88056 -0.07709
y 1.42667 -1.35553 0.07114
z 2.42980 -2.26216 0.16764
μ [Debye] 0.50264

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -739.19144026 Eh
Dispersion correction -0.01017282 Eh
Final Single Point Energy -739.1756804 Eh
Nuclear Repulsion 494.43362078 Eh

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