GENERAL INFO

Title: S_23_P_1_23_F_P_1_23_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487454
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8F2N2S
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 H13 1.008851
N1 H12 1.008887
N1 S2 1.664246
S2 N5 1.706527
S2 F4 1.726279
S2 F3 1.696450
N5 C6 1.417819
N5 H14 1.009952
C6 C11 1.389878
C6 C7 1.389627
C7 C8 1.383914
C7 H15 1.081027
C8 C9 1.388212
C8 H16 1.081903
C9 H17 1.081774
C9 C10 1.386035
C10 H18 1.081887
C10 C11 1.386994
C11 H19 1.083565

Total SCF energy

Value Units
Total Energy -939.22267868 Eh
Nuclear Repulsion 751.96596220 Eh
Electronic Energy -1691.18864088 Eh
One Electron Energy -2786.20018466 Eh
Two Electron Energy 1095.01154378 Eh
Potential Energy -1874.06047039 Eh
Kinetic Energy 934.83779171 Eh
Virial Ratio 2.00469053

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.81889 9.33092 -0.48797
y 4.24350 -3.60154 0.64196
z 1.19459 -0.87616 0.31843
μ [Debye] 2.20364

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -939.22267868 Eh
Dispersion correction -0.01171042 Eh
Final Single Point Energy -939.1903286 Eh
Nuclear Repulsion 751.9659622 Eh

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