GENERAL INFO

Title: S_16_P_1_16_F_P_1_16_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487358
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2N2S
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
C1 H12 1.090036
C1 H10 1.085895
C1 N2 1.454105
C1 H11 1.095779
N2 S4 1.690426
N2 C3 1.450178
C3 H13 1.092896
C3 H14 1.085921
C3 H15 1.090658
S4 N7 1.691713
S4 F5 1.731773
S4 F6 1.731050
N7 C9 1.453816
N7 C8 1.450899
C8 H16 1.085900
C8 H18 1.090368
C8 H17 1.092857
C9 H21 1.089836
C9 H20 1.095661
C9 H19 1.086039

Total SCF energy

Value Units
Total Energy -865.57054105 Eh
Nuclear Repulsion 680.75848001 Eh
Electronic Energy -1546.32902105 Eh
One Electron Energy -2545.55870897 Eh
Two Electron Energy 999.22968791 Eh
Potential Energy -1727.19855993 Eh
Kinetic Energy 861.62801888 Eh
Virial Ratio 2.00457567

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.35239 0.31868 -0.03372
y -5.04004 4.65346 -0.38658
z 6.82608 -6.31137 0.51470
μ [Debye] 1.63843

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -865.57054105 Eh
Dispersion correction -0.0118254 Eh
Final Single Point Energy -865.5315805 Eh
Nuclear Repulsion 680.75848001 Eh

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