GENERAL INFO

Title: S_23_R_1_23_R_1_23_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487461
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2S
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 H10 1.017910
N1 S2 1.611973
N1 H11 1.018032
S2 N3 1.695313
N3 C4 1.319017
N3 H12 1.029294
C4 C5 1.445147
C4 C9 1.452507
C5 H13 1.078232
C5 C6 1.358103
C6 C7 1.416811
C6 H14 1.081747
C7 H15 1.084798
C7 C8 1.411342
C8 C9 1.357751
C8 H16 1.081842
C9 H17 1.085297

Total SCF energy

Value Units
Total Energy -739.15578887 Eh
Nuclear Repulsion 494.43066139 Eh
Electronic Energy -1233.58645026 Eh
One Electron Energy -1965.63094467 Eh
Two Electron Energy 732.04449441 Eh
Potential Energy -1477.06622688 Eh
Kinetic Energy 737.91043801 Eh
Virial Ratio 2.00168767
MP2 Energy -739.95310447 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -3.95765 3.49731 -0.46034
y 1.42667 -1.31239 0.11428
z 2.42980 -2.26414 0.16566
μ [Debye] 1.27702

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -739.15578887 Eh
Dispersion correction -0.01260718 Eh
Final Single Point Energy -739.96571165 Eh
Nuclear Repulsion 494.43066139 Eh
MP2 Energy -739.95310447 Eh

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