GENERAL INFO

Title: S_33_P_1_33_F_P_1_33_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487586
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2S
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
F1 S2 1.725992
S2 C11 1.777926
S2 C4 1.778399
S2 F3 1.726084
C4 C9 1.373883
C4 C5 1.392408
C5 C6 1.385445
C5 C10 1.461857
C6 C7 1.388712
C6 H16 1.082385
C7 C8 1.387351
C7 H17 1.081586
C8 C9 1.391047
C8 H18 1.081337
C9 H19 1.081291
C10 C15 1.385338
C10 C11 1.392516
C11 C12 1.373672
C12 C13 1.391032
C12 H20 1.081246
C13 H21 1.081322
C13 C14 1.387479
C14 H22 1.081551
C14 C15 1.388624
C15 H23 1.082375

Total SCF energy

Value Units
Total Energy -1058.09303446 Eh
Nuclear Repulsion 1109.47033071 Eh
Electronic Energy -2167.56336517 Eh
One Electron Energy -3656.69640217 Eh
Two Electron Energy 1489.13303701 Eh
Potential Energy -2110.96373900 Eh
Kinetic Energy 1052.87070454 Eh
Virial Ratio 2.00496009

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.36483 0.32801 -0.03681
y -11.01924 9.91688 -1.10236
z -0.87491 0.78691 -0.08800
μ [Debye] 2.81244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1058.09303446 Eh
Dispersion correction -0.01760868 Eh
Final Single Point Energy -1058.07704737 Eh
Nuclear Repulsion 1109.47033071 Eh

Report data Creative Commons License
This HTML file Creative Commons License