GENERAL INFO

Title: S_33_R_1_33_R_1_33_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487592
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8S
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
C1 S13 1.677247
C1 C6 1.423285
C1 C2 1.418634
C2 H14 1.083765
C2 C3 1.381070
C3 H15 1.081252
C3 C4 1.390903
C4 H16 1.083411
C4 C5 1.430636
C5 C6 1.363160
C5 H17 1.082529
C6 C7 1.464777
C7 C8 1.363108
C7 C12 1.423169
C8 H18 1.082537
C8 C9 1.430811
C9 H19 1.083359
C9 C10 1.390889
C10 C11 1.381135
C10 H20 1.081271
C11 C12 1.418674
C11 H21 1.083783
C12 S13 1.677311

Total SCF energy

Value Units
Total Energy -858.07636549 Eh
Nuclear Repulsion 799.25751464 Eh
Electronic Energy -1657.33388014 Eh
One Electron Energy -2724.95578050 Eh
Two Electron Energy 1067.62190036 Eh
Potential Energy -1712.21248084 Eh
Kinetic Energy 854.13611535 Eh
Virial Ratio 2.00461314

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.40763 -0.37462 0.03301
y 5.26411 -4.82854 0.43557
z 0.75376 -0.69001 0.06376
μ [Debye] 1.12208

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -858.07636549 Eh
Dispersion correction -0.01555045 Eh
Final Single Point Energy -858.06581516 Eh
Nuclear Repulsion 799.25751464 Eh

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