GENERAL INFO

Title: S_5_P_1_5_F_1_P_1_5_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487715
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8FS
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 1

Bond distances

Atom1 Atom2 Distance
C1 H10 1.087263
C1 H11 1.089660
C1 H12 1.088868
C1 S2 1.783843
S2 C4 1.728016
S2 F3 1.595945
C4 C9 1.397438
C4 C5 1.396372
C5 H13 1.083050
C5 C6 1.384042
C6 C7 1.386954
C6 H14 1.080614
C7 C8 1.393804
C7 H15 1.081611
C8 C9 1.378563
C8 H16 1.080857
C9 H17 1.081745

Total SCF energy

Value Units
Total Energy -768.06499838 Eh
Nuclear Repulsion 521.10010167 Eh
Electronic Energy -1289.16510005 Eh
One Electron Energy -2073.36660430 Eh
Two Electron Energy 784.20150425 Eh
Potential Energy -1532.84100002 Eh
Kinetic Energy 764.77600164 Eh
Virial Ratio 2.00430060

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.95686 -3.57500 -0.61814
y 6.07836 -5.49165 0.58671
z 3.67654 -2.95522 0.72132
μ [Debye] 2.83799

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -768.06499838 Eh
Dispersion correction -0.01012123 Eh
Final Single Point Energy -768.05114932 Eh
Nuclear Repulsion 521.10010167 Eh

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