GENERAL INFO

Title: S_22_P_1_22_F_P_1_22_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487442
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
C1 H14 1.090281
C1 H16 1.089983
C1 H15 1.089938
C1 C2 1.520557
C2 N3 1.461264
C2 H18 1.087209
C2 H17 1.093815
N3 S6 1.687660
N3 C4 1.462850
C4 C5 1.523157
C4 H20 1.088721
C4 H19 1.091074
C5 H22 1.090155
C5 H21 1.089674
C5 H23 1.090110
S6 N9 1.688223
S6 F7 1.739727
S6 F8 1.740797
N9 C12 1.463217
N9 C10 1.462283
C10 C11 1.520360
C10 H25 1.087418
C10 H24 1.093426
C11 H27 1.089964
C11 H26 1.089940
C11 H28 1.090235
C12 H29 1.090936
C12 H30 1.088529
C12 C13 1.522976
C13 H33 1.089622
C13 H31 1.090116
C13 H32 1.090205

Total SCF energy

Value Units
Total Energy -1022.50203483 Eh
Nuclear Repulsion 1145.32578297 Eh
Electronic Energy -2167.82781779 Eh
One Electron Energy -3681.99255770 Eh
Two Electron Energy 1514.16473990 Eh
Potential Energy -2039.67567717 Eh
Kinetic Energy 1017.17364234 Eh
Virial Ratio 2.00523843

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.65611 0.61652 -0.03959
y 11.44242 -10.77262 0.66980
z -1.18777 1.12279 -0.06498
μ [Debye] 1.71345

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1022.50203483 Eh
Dispersion correction -0.02126256 Eh
Final Single Point Energy -1022.45263544 Eh
Nuclear Repulsion 1145.32578297 Eh

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