GENERAL INFO

Title: S_34_P_1_34_F_P_1_34_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487599
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2OS
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 0

Bond distances

Atom1 Atom2 Distance
F1 S2 1.775577
S2 C4 1.766939
S2 C12 1.824838
S2 F3 1.626994
C4 C9 1.399899
C4 C5 1.398095
C5 C6 1.393499
C5 O10 1.346949
C6 C7 1.377314
C6 H17 1.081750
C7 C8 1.391514
C7 H18 1.081855
C8 H19 1.080787
C8 C9 1.377073
C9 H20 1.078170
O10 C11 1.355378
C11 C16 1.387127
C11 C12 1.381469
C12 C13 1.389426
C13 C14 1.383308
C13 H21 1.084456
C14 C15 1.390441
C14 H22 1.081149
C15 C16 1.383805
C15 H23 1.081702
C16 H24 1.081985

Total SCF energy

Value Units
Total Energy -1132.99299922 Eh
Nuclear Repulsion 1239.83000807 Eh
Electronic Energy -2372.82300730 Eh
One Electron Energy -4019.55704755 Eh
Two Electron Energy 1646.73404025 Eh
Potential Energy -2263.94712133 Eh
Kinetic Energy 1130.95412211 Eh
Virial Ratio 2.00180279
MP2 Energy -1134.4726299 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.91494 1.58998 -0.32497
y 4.31486 -3.67323 0.64163
z -10.61595 8.89962 -1.71632
μ [Debye] 4.73011

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1132.99299922 Eh
Dispersion correction -0.02366322 Eh
Final Single Point Energy -1134.49629312 Eh
Nuclear Repulsion 1239.83000807 Eh
MP2 Energy -1134.4726299 Eh

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