GENERAL INFO

Title: S_5_R_1_5_R_1_5_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487724
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8S
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 H9 1.092959
C1 H10 1.093099
C1 H11 1.090794
C1 S2 1.790065
S2 C3 1.637250
C3 C4 1.450637
C3 C8 1.471219
C4 H12 1.082214
C4 C5 1.352407
C5 C6 1.433193
C5 H13 1.082790
C6 H14 1.086240
C6 C7 1.413690
C7 C8 1.356841
C7 H15 1.082527
C8 H16 1.085663

Total SCF energy

Value Units
Total Energy -667.90909325 Eh
Nuclear Repulsion 405.46329778 Eh
Electronic Energy -1073.37239103 Eh
One Electron Energy -1691.91796560 Eh
Two Electron Energy 618.54557458 Eh
Potential Energy -1333.27368905 Eh
Kinetic Energy 665.36459580 Eh
Virial Ratio 2.00382422

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.99189 -1.03864 -0.04675
y 3.24812 -2.70522 0.54290
z 1.87891 -1.58532 0.29359
μ [Debye] 1.57329

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -667.90909325 Eh
Dispersion correction -0.00928096 Eh
Final Single Point Energy -667.89823467 Eh
Nuclear Repulsion 405.46329778 Eh

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