GENERAL INFO

Title: S_33_P_1_33_F_1_P_1_33_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487584
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8FS
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
F1 S2 1.601679
S2 C10 1.746192
S2 C3 1.746172
C3 C8 1.381700
C3 C4 1.399604
C4 C5 1.378908
C4 C9 1.463593
C5 C6 1.394713
C5 H15 1.081663
C6 C7 1.387952
C6 H16 1.081422
C7 H17 1.080581
C7 C8 1.389807
C8 H18 1.081943
C9 C14 1.378919
C9 C10 1.399264
C10 C11 1.381231
C11 C12 1.389780
C11 H19 1.081942
C12 H20 1.080538
C12 C13 1.387884
C13 C14 1.394647
C13 H21 1.081362
C14 H22 1.081565

Total SCF energy

Value Units
Total Energy -958.05812113 Eh
Nuclear Repulsion 946.05671354 Eh
Electronic Energy -1904.11483467 Eh
One Electron Energy -3172.65274098 Eh
Two Electron Energy 1268.53790631 Eh
Potential Energy -1914.38889915 Eh
Kinetic Energy 956.33077802 Eh
Virial Ratio 2.00180622
MP2 Energy -959.25580904 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.38040 0.36134 -0.01906
y -8.13977 7.97163 -0.16814
z -5.05640 4.43449 -0.62191
μ [Debye] 1.63823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -958.05812113 Eh
Dispersion correction -0.02211624 Eh
Final Single Point Energy -959.27792528 Eh
Nuclear Repulsion 946.05671354 Eh
MP2 Energy -959.25580904 Eh

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