GENERAL INFO

Title: /Principal_dataset/3n 3n-f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328582
Program: Orca 5.0.4 - RELEASE
Author: Nesterov, Dmytro
Formula: C10H12N6O2S2
Calculation type: Geometry optimization
Method: DFT ( PBE0 )

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 C16 1.648727
S2 C14 1.648591
N3 H24 1.029474
N3 H23 1.004946
N3 C17 1.340455
N4 H25 1.026885
N4 H26 1.004653
N4 C11 1.343158
O5 C20 1.234133
O6 C10 1.233801
C7 C8 1.531496
C7 C9 1.511177
C7 H29 1.092134
C7 C19 1.510154
C8 H31 1.091781
C8 H30 1.086213
C8 H32 1.091967
C9 C10 1.421118
C9 C11 1.379756
C10 N12 1.394799
C11 N13 1.371522
N12 C14 1.350189
N12 H28 1.009557
N13 C14 1.362931
N13 H22 1.008124
N15 C16 1.361900
N15 H21 1.008163
N15 C17 1.373575
C16 N18 1.350885
C17 C19 1.377773
N18 C20 1.392147
N18 H27 1.009382
C19 C20 1.423777

Total SCF energy

Value Units
Total Energy -1662.85509470 Eh
Nuclear Repulsion 1851.99578347 Eh
Electronic Energy -3514.85087816 Eh
One Electron Energy -5962.07602769 Eh
Two Electron Energy 2447.22514953 Eh
Potential Energy -3320.94545994 Eh
Kinetic Energy 1658.09036524 Eh
Virial Ratio 2.00287362

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.13171 -2.13129 0.00042
y 6.64466 -6.42919 0.21547
z 6.35900 -6.05024 0.30877
μ [Debye] 0.95703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1662.8550947 Eh
Final Single Point Energy -1662.90022301
Nuclear Repulsion 1851.99578347 Eh

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