GENERAL INFO

Title: S_5_R_1_5_R_1_5_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487725
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8S
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 H9 1.092959
C1 H10 1.093099
C1 H11 1.090794
C1 S2 1.790065
S2 C3 1.637249
C3 C4 1.450637
C3 C8 1.471219
C4 H12 1.082214
C4 C5 1.352406
C5 C6 1.433193
C5 H13 1.082790
C6 H14 1.086241
C6 C7 1.413690
C7 C8 1.356840
C7 H15 1.082528
C8 H16 1.085664

Total SCF energy

Value Units
Total Energy -667.89088700 Eh
Nuclear Repulsion 405.46419742 Eh
Electronic Energy -1073.35508442 Eh
One Electron Energy -1692.61785791 Eh
Two Electron Energy 619.26277349 Eh
Potential Energy -1334.72839111 Eh
Kinetic Energy 666.83750411 Eh
Virial Ratio 2.00157967
MP2 Energy -668.550063 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.99189 -1.11143 -0.11954
y 3.24812 -2.73640 0.51171
z 1.87891 -1.61056 0.26835
μ [Debye] 1.49978

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -667.890887 Eh
Dispersion correction -0.01233349 Eh
Final Single Point Energy -668.56239649 Eh
Nuclear Repulsion 405.46419742 Eh
MP2 Energy -668.550063 Eh

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