GENERAL INFO

Title: S_32_R_1_32_R_1_32_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487581
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2S
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 S7 1.680823
N1 C6 1.386211
N1 C2 1.393149
C2 C3 1.344182
C2 H14 1.082021
C3 C4 1.473335
C3 H15 1.082355
C4 H16 1.104468
C4 H17 1.102490
C4 C5 1.471855
C5 H18 1.082594
C5 C6 1.347908
C6 H19 1.080751
S7 N8 1.681652
N8 C13 1.385921
N8 C9 1.392743
C9 H20 1.081987
C9 C10 1.344152
C10 H21 1.082311
C10 C11 1.473138
C11 H22 1.104415
C11 H23 1.102377
C11 C12 1.471859
C12 H24 1.082557
C12 C13 1.347798
C13 H25 1.080844

Total SCF energy

Value Units
Total Energy -893.48574727 Eh
Nuclear Repulsion 881.32380509 Eh
Electronic Energy -1774.80955235 Eh
One Electron Energy -2937.61725807 Eh
Two Electron Energy 1162.80770572 Eh
Potential Energy -1785.31845665 Eh
Kinetic Energy 891.83270938 Eh
Virial Ratio 2.00185353
MP2 Energy -894.6466839 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00445 -0.01342 -0.00897
y 8.40451 -7.28959 1.11493
z 2.40833 -2.08764 0.32069
μ [Debye] 2.94890

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -893.48574727 Eh
Dispersion correction -0.02087294 Eh
Final Single Point Energy -894.66755684 Eh
Nuclear Repulsion 881.32380509 Eh
MP2 Energy -894.6466839 Eh

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