GENERAL INFO

Title: S_30_R_1_30_R_1_30_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487556
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8N2S
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 H9 1.016841
N1 H10 1.016860
N1 S2 1.600041
S2 N3 1.765375
N3 C8 1.352427
N3 C4 1.360920
C4 H11 1.084377
C4 C5 1.365878
C5 C6 1.450831
C5 H12 1.084313
C6 C7 1.449213
C6 H14 1.114335
C6 H13 1.114182
C7 H15 1.084529
C7 C8 1.370928
C8 H16 1.082565

Total SCF energy

Value Units
Total Energy -701.16483608 Eh
Nuclear Repulsion 439.68706051 Eh
Electronic Energy -1140.85189659 Eh
One Electron Energy -1806.19488260 Eh
Two Electron Energy 665.34298602 Eh
Potential Energy -1399.51156680 Eh
Kinetic Energy 698.34673071 Eh
Virial Ratio 2.00403540

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -4.89178 3.55654 -1.33525
y 1.40974 -1.04766 0.36207
z -3.15685 2.36622 -0.79063
μ [Debye] 4.05023

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.16483608 Eh
Dispersion correction -0.00907323 Eh
Final Single Point Energy -701.14788164 Eh
Nuclear Repulsion 439.68706051 Eh

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