GENERAL INFO

Title: S_29_R_1_29_R_1_29_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487532
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2S
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 S6 1.614881
N1 C5 1.469191
N1 C2 1.359767
C2 C3 1.379202
C2 H12 1.077276
C3 C4 1.443110
C3 H13 1.081552
C4 C5 1.334319
C4 H14 1.079331
C5 H15 1.080981
S6 N7 1.615084
N7 C11 1.469150
N7 C8 1.359780
C8 H16 1.077308
C8 C9 1.379407
C9 C10 1.442573
C9 H17 1.081532
C10 H18 1.079348
C10 C11 1.334503
C11 H19 1.080987

Total SCF energy

Value Units
Total Energy -815.14634736 Eh
Nuclear Repulsion 662.80844390 Eh
Electronic Energy -1477.95479125 Eh
One Electron Energy -2397.98690102 Eh
Two Electron Energy 920.03210977 Eh
Potential Energy -1626.65722464 Eh
Kinetic Energy 811.51087728 Eh
Virial Ratio 2.00447988

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.24968 0.23074 -0.01894
y 3.85154 -3.42938 0.42216
z 0.21923 -0.19797 0.02127
μ [Debye] 1.07549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.14634736 Eh
Dispersion correction -0.01203547 Eh
Final Single Point Energy -815.12939429 Eh
Nuclear Repulsion 662.8084439 Eh

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