GENERAL INFO

Title: S_10_P_1_10_F_P_1_10_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487287
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5F3S
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 0

Bond distances

Atom1 Atom2 Distance
F1 S2 1.687982
S2 C5 1.787974
S2 F4 1.692506
S2 F3 1.600614
C5 C6 1.389268
C5 C10 1.389511
C6 H11 1.079227
C6 C7 1.384882
C7 C8 1.387231
C7 H12 1.081466
C8 C9 1.385608
C8 H13 1.081873
C9 C10 1.385847
C9 H14 1.081470
C10 H15 1.079542

Total SCF energy

Value Units
Total Energy -927.86650049 Eh
Nuclear Repulsion 656.49579046 Eh
Electronic Energy -1584.36229095 Eh
One Electron Energy -2584.16429865 Eh
Two Electron Energy 999.80200770 Eh
Potential Energy -1854.18615404 Eh
Kinetic Energy 926.31965355 Eh
Virial Ratio 2.00166988
MP2 Energy -928.87266828 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.89077 13.43750 -1.45327
y 0.57046 -0.36471 0.20575
z 1.42441 -1.21054 0.21387
μ [Debye] 3.77015

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -927.86650049 Eh
Dispersion correction -0.01199649 Eh
Final Single Point Energy -928.88466477 Eh
Nuclear Repulsion 656.49579046 Eh
MP2 Energy -928.87266828 Eh

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