GENERAL INFO

Title: S_24_R_1_24_R_1_24_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487473
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12N2S
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 S8 1.662242
N1 H16 1.020566
N1 C2 1.358511
C2 C3 1.421699
C2 C7 1.422159
C3 C4 1.376449
C3 H17 1.082764
C4 H18 1.081146
C4 C5 1.392555
C5 H19 1.082464
C5 C6 1.407814
C6 H20 1.081482
C6 C7 1.365789
C7 H21 1.083980
S8 N9 1.663214
N9 H22 1.020544
N9 C10 1.358556
C10 C15 1.422147
C10 C11 1.422267
C11 C12 1.376569
C11 H23 1.082581
C12 C13 1.392454
C12 H24 1.081150
C13 C14 1.407972
C13 H25 1.082488
C14 C15 1.365684
C14 H26 1.081504
C15 H27 1.084045

Total SCF energy

Value Units
Total Energy -969.54457922 Eh
Nuclear Repulsion 1103.91697193 Eh
Electronic Energy -2073.46155114 Eh
One Electron Energy -3480.75536534 Eh
Two Electron Energy 1407.29381419 Eh
Potential Energy -1937.25697830 Eh
Kinetic Energy 967.71239908 Eh
Virial Ratio 2.00189331
MP2 Energy -970.85735146 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.16606 -0.16277 0.00329
y 4.25139 -4.28808 -0.03669
z 7.85318 -7.91938 -0.06621
μ [Debye] 0.19258

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -969.54457922 Eh
Dispersion correction -0.02737352 Eh
Final Single Point Energy -970.88472498 Eh
Nuclear Repulsion 1103.91697193 Eh
MP2 Energy -970.85735146 Eh

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