GENERAL INFO

Title: S_34_P_1_34_F_P_1_34_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487598
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2OS
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 1.775576
S2 C4 1.766938
S2 C12 1.824838
S2 F3 1.626994
C4 C9 1.399900
C4 C5 1.398095
C5 C6 1.393498
C5 O10 1.346949
C6 C7 1.377312
C6 H17 1.081751
C7 C8 1.391514
C7 H18 1.081857
C8 H19 1.080787
C8 C9 1.377074
C9 H20 1.078169
O10 C11 1.355378
C11 C16 1.387127
C11 C12 1.381468
C12 C13 1.389426
C13 C14 1.383308
C13 H21 1.084456
C14 C15 1.390441
C14 H22 1.081150
C15 C16 1.383805
C15 H23 1.081702
C16 H24 1.081985

Total SCF energy

Value Units
Total Energy -1133.12610439 Eh
Nuclear Repulsion 1239.71967339 Eh
Electronic Energy -2372.84577779 Eh
One Electron Energy -4019.15398742 Eh
Two Electron Energy 1646.30820964 Eh
Potential Energy -2260.46522267 Eh
Kinetic Energy 1127.33911828 Eh
Virial Ratio 2.00513331

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.91494 1.64425 -0.27069
y 4.31486 -3.78228 0.53259
z -10.61595 9.03748 -1.57846
μ [Debye] 4.28990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1133.12610439 Eh
Dispersion correction -0.01805518 Eh
Final Single Point Energy -1133.09983533 Eh
Nuclear Repulsion 1239.71967339 Eh

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