GENERAL INFO

Title: S_33_P_1_33_F_1_P_1_33_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487583
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8FS
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
F1 S2 1.601679
S2 C10 1.746193
S2 C3 1.746171
C3 C8 1.381700
C3 C4 1.399604
C4 C5 1.378908
C4 C9 1.463594
C5 C6 1.394713
C5 H15 1.081663
C6 C7 1.387953
C6 H16 1.081422
C7 H17 1.080579
C7 C8 1.389807
C8 H18 1.081943
C9 C14 1.378919
C9 C10 1.399264
C10 C11 1.381231
C11 C12 1.389779
C11 H19 1.081942
C12 H20 1.080539
C12 C13 1.387885
C13 C14 1.394647
C13 H21 1.081361
C14 H22 1.081565

Total SCF energy

Value Units
Total Energy -958.18965646 Eh
Nuclear Repulsion 946.10523760 Eh
Electronic Energy -1904.29489406 Eh
One Electron Energy -3172.11291843 Eh
Two Electron Energy 1267.81802436 Eh
Potential Energy -1911.72225303 Eh
Kinetic Energy 953.53259657 Eh
Virial Ratio 2.00488401

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.38040 0.36224 -0.01816
y -8.13977 7.98261 -0.15715
z -5.05640 4.47888 -0.57752
μ [Debye] 1.52203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.18965646 Eh
Dispersion correction -0.01649942 Eh
Final Single Point Energy -958.17720079 Eh
Nuclear Repulsion 946.1052376 Eh

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