GENERAL INFO

Title: S_34_R_1_34_R_1_34_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487605
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8OS
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 S14 1.677364
C1 C2 1.408476
C1 C6 1.437593
C2 H15 1.083320
C2 C3 1.366752
C3 C4 1.422533
C3 H16 1.081962
C4 C5 1.373190
C4 H17 1.082487
C5 H18 1.082750
C5 C6 1.390389
C6 O7 1.318386
O7 C8 1.318455
C8 C9 1.390430
C8 C13 1.437572
C9 C10 1.373180
C9 H19 1.082762
C10 H20 1.082510
C10 C11 1.422615
C11 H21 1.081993
C11 C12 1.366765
C12 H22 1.083322
C12 C13 1.408552
C13 S14 1.677384

Total SCF energy

Value Units
Total Energy -933.02798513 Eh
Nuclear Repulsion 920.40847727 Eh
Electronic Energy -1853.43646240 Eh
One Electron Energy -3068.00586810 Eh
Two Electron Energy 1214.56940570 Eh
Potential Energy -1864.35802999 Eh
Kinetic Energy 931.33004486 Eh
Virial Ratio 2.00182313
MP2 Energy -934.20743467 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.14761 0.15394 0.00633
y 1.58554 -1.64911 -0.06357
z 1.84931 -1.92939 -0.08008
μ [Debye] 0.26038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -933.02798513 Eh
Dispersion correction -0.02169611 Eh
Final Single Point Energy -934.22913078 Eh
Nuclear Repulsion 920.40847727 Eh
MP2 Energy -934.20743467 Eh

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