GENERAL INFO

Title: S_5_P_1_5_F_P_1_5_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487718
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8F2S
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 0

Bond distances

Atom1 Atom2 Distance
C1 H13 1.088186
C1 H12 1.085052
C1 H11 1.083379
C1 S2 1.809516
S2 C5 1.804106
S2 F3 1.734311
S2 F4 1.729708
C5 C10 1.389237
C5 C6 1.388654
C6 C7 1.386665
C6 H14 1.078133
C7 H15 1.081666
C7 C8 1.385264
C8 C9 1.386155
C8 H16 1.081847
C9 C10 1.385713
C9 H17 1.081748
C10 H18 1.078620

Total SCF energy

Value Units
Total Energy -867.98554686 Eh
Nuclear Repulsion 645.14409120 Eh
Electronic Energy -1513.12963806 Eh
One Electron Energy -2476.05614857 Eh
Two Electron Energy 962.92651050 Eh
Potential Energy -1732.07354060 Eh
Kinetic Energy 864.08799374 Eh
Virial Ratio 2.00451060

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.49462 -5.03937 0.45526
y -6.83769 5.96913 -0.86856
z -0.34226 0.24044 -0.10183
μ [Debye] 2.50600

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -867.98554686 Eh
Dispersion correction -0.0110237 Eh
Final Single Point Energy -867.9612429 Eh
Nuclear Repulsion 645.1440912 Eh

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