GENERAL INFO

Title: S_4_P_1_4_F_1_P_1_4_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487703
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6FS
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
S1 H9 1.349458
S1 C3 1.715917
S1 F2 1.594437
C3 C4 1.400780
C3 C8 1.400003
C4 H10 1.082743
C4 C5 1.377104
C5 C6 1.394749
C5 H11 1.080761
C6 H12 1.081782
C6 C7 1.388939
C7 H13 1.080648
C7 C8 1.381865
C8 H14 1.083135

Total SCF energy

Value Units
Total Energy -728.80812296 Eh
Nuclear Repulsion 423.23663337 Eh
Electronic Energy -1152.04475633 Eh
One Electron Energy -1826.76199169 Eh
Two Electron Energy 674.71723536 Eh
Potential Energy -1454.69051411 Eh
Kinetic Energy 725.88239115 Eh
Virial Ratio 2.00403059

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.47595 8.54907 0.07312
y 2.68791 -2.54638 0.14153
z -1.30876 0.46344 -0.84531
μ [Debye] 2.18644

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -728.80812296 Eh
Dispersion correction -0.00813249 Eh
Final Single Point Energy -728.79526648 Eh
Nuclear Repulsion 423.23663337 Eh

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