GENERAL INFO

Title: S_17_P_1_17_F_P_1_17_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487370
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20F2N2S
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
N1 S6 1.688997
N1 C2 1.481480
N1 H14 1.016348
C2 C3 1.530787
C2 C5 1.525186
C2 C4 1.528698
C3 H15 1.090400
C3 H17 1.090779
C3 H16 1.090718
C4 H18 1.089689
C4 H20 1.090092
C4 H19 1.092443
C5 H22 1.089402
C5 H23 1.090481
C5 H21 1.088140
S6 N9 1.689063
S6 F7 1.737659
S6 F8 1.739024
N9 C10 1.481422
N9 H24 1.016469
C10 C13 1.525332
C10 C11 1.528618
C10 C12 1.530832
C11 H27 1.089904
C11 H26 1.092627
C11 H25 1.089751
C12 H28 1.090319
C12 H29 1.090697
C12 H30 1.090617
C13 H31 1.090402
C13 H33 1.089010
C13 H32 1.088186

Total SCF energy

Value Units
Total Energy -1022.52531325 Eh
Nuclear Repulsion 1120.42229731 Eh
Electronic Energy -2142.94761056 Eh
One Electron Energy -3632.33840037 Eh
Two Electron Energy 1489.39078982 Eh
Potential Energy -2039.72911057 Eh
Kinetic Energy 1017.20379732 Eh
Virial Ratio 2.00523151

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.09386 -0.08422 0.00964
y -1.35211 1.18025 -0.17185
z -3.07762 2.69343 -0.38419
μ [Debye] 1.07006

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1022.52531325 Eh
Dispersion correction -0.02078079 Eh
Final Single Point Energy -1022.47999236 Eh
Nuclear Repulsion 1120.42229731 Eh

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