GENERAL INFO

Title: S_29_R_1_29_R_1_29_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487533
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2S
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.614882
N1 C5 1.469191
N1 C2 1.359766
C2 C3 1.379202
C2 H12 1.077276
C3 C4 1.443110
C3 H13 1.081553
C4 C5 1.334319
C4 H14 1.079331
C5 H15 1.080981
S6 N7 1.615084
N7 C11 1.469149
N7 C8 1.359780
C8 H16 1.077308
C8 C9 1.379407
C9 C10 1.442573
C9 H17 1.081533
C10 H18 1.079348
C10 C11 1.334503
C11 H19 1.080988

Total SCF energy

Value Units
Total Energy -815.05388660 Eh
Nuclear Repulsion 662.85382367 Eh
Electronic Energy -1477.90771028 Eh
One Electron Energy -2398.83162257 Eh
Two Electron Energy 920.92391229 Eh
Potential Energy -1628.61139594 Eh
Kinetic Energy 813.55750933 Eh
Virial Ratio 2.00183930
MP2 Energy -816.02838198 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.24968 0.24357 -0.00611
y 3.85154 -3.54886 0.30268
z 0.21923 -0.20579 0.01345
μ [Debye] 0.77026

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.0538866 Eh
Dispersion correction -0.0155299 Eh
Final Single Point Energy -816.04391188 Eh
Nuclear Repulsion 662.85382367 Eh
MP2 Energy -816.02838198 Eh

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