GENERAL INFO

Title: S_16_P_1_16_F_1_P_1_16_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487355
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FN2S
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 1

Bond distances

Atom1 Atom2 Distance
C1 N2 1.469222
C1 H9 1.089669
C1 H10 1.087428
C1 H11 1.089229
N2 S4 1.600405
N2 C3 1.459269
C3 H13 1.090323
C3 H12 1.086828
C3 H14 1.087487
S4 F5 1.623470
S4 N6 1.604146
N6 C8 1.472293
N6 C7 1.467922
C7 H17 1.085303
C7 H16 1.087961
C7 H15 1.089921
C8 H18 1.087866
C8 H19 1.087582
C8 H20 1.089931

Total SCF energy

Value Units
Total Energy -765.67479863 Eh
Nuclear Repulsion 545.87614443 Eh
Electronic Energy -1311.55094306 Eh
One Electron Energy -2120.66510646 Eh
Two Electron Energy 809.11416340 Eh
Potential Energy -1527.97833999 Eh
Kinetic Energy 762.30354136 Eh
Virial Ratio 2.00442246

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.18651 1.00979 -0.17672
y -2.61755 2.62358 0.00604
z -8.14685 7.33207 -0.81478
μ [Debye] 2.11921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -765.67479863 Eh
Dispersion correction -0.0107529 Eh
Final Single Point Energy -765.64815511 Eh
Nuclear Repulsion 545.87614443 Eh

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