GENERAL INFO

Title: S_4_P_1_4_F_1_P_1_4_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487704
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6FS
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 1

Bond distances

Atom1 Atom2 Distance
S1 H9 1.349456
S1 C3 1.715917
S1 F2 1.594437
C3 C4 1.400780
C3 C8 1.400003
C4 H10 1.082743
C4 C5 1.377103
C5 C6 1.394749
C5 H11 1.080761
C6 H12 1.081782
C6 C7 1.388939
C7 H13 1.080648
C7 C8 1.381866
C8 H14 1.083135

Total SCF energy

Value Units
Total Energy -728.84087405 Eh
Nuclear Repulsion 423.24130286 Eh
Electronic Energy -1152.08217691 Eh
One Electron Energy -1827.26932224 Eh
Two Electron Energy 675.18714532 Eh
Potential Energy -1456.50372756 Eh
Kinetic Energy 727.66285351 Eh
Virial Ratio 2.00161891
MP2 Energy -729.55919325 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.47595 8.51025 0.03430
y 2.68791 -2.58905 0.09887
z -1.30876 0.45764 -0.85111
μ [Debye] 2.17965

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -728.84087405 Eh
Dispersion correction -0.01091987 Eh
Final Single Point Energy -729.57011312 Eh
Nuclear Repulsion 423.24130286 Eh
MP2 Energy -729.55919325 Eh

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