GENERAL INFO

Title: S_33_R_1_33_R_1_33_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487593
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8S
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
C1 S13 1.677248
C1 C6 1.423285
C1 C2 1.418633
C2 H14 1.083765
C2 C3 1.381070
C3 H15 1.081252
C3 C4 1.390903
C4 H16 1.083411
C4 C5 1.430637
C5 C6 1.363160
C5 H17 1.082529
C6 C7 1.464777
C7 C8 1.363106
C7 C12 1.423169
C8 H18 1.082538
C8 C9 1.430812
C9 H19 1.083358
C9 C10 1.390889
C10 C11 1.381133
C10 H20 1.081271
C11 C12 1.418674
C11 H21 1.083783
C12 S13 1.677311

Total SCF energy

Value Units
Total Energy -857.93383475 Eh
Nuclear Repulsion 799.16870572 Eh
Electronic Energy -1657.10254047 Eh
One Electron Energy -2725.62949745 Eh
Two Electron Energy 1068.52695698 Eh
Potential Energy -1714.33806960 Eh
Kinetic Energy 856.40423485 Eh
Virial Ratio 2.00178607
MP2 Energy -858.99201317 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.40763 -0.38261 0.02502
y 5.26411 -4.93055 0.33356
z 0.75376 -0.70494 0.04882
μ [Debye] 0.85924

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -857.93383475 Eh
Dispersion correction -0.02110596 Eh
Final Single Point Energy -859.01311913 Eh
Nuclear Repulsion 799.16870572 Eh
MP2 Energy -858.99201317 Eh

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