GENERAL INFO

Title: S_23_P_1_23_F_1_P_1_23_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487451
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8FN2S
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
N1 H11 1.012589
N1 H12 1.017052
N1 S2 1.597826
S2 N4 1.597312
S2 F3 1.610274
N4 C5 1.437917
N4 H13 1.014612
C5 C10 1.388873
C5 C6 1.389451
C6 C7 1.386264
C6 H14 1.082361
C7 C8 1.387947
C7 H15 1.081100
C8 C9 1.388217
C8 H16 1.081385
C9 H17 1.081001
C9 C10 1.385833
C10 H18 1.082027

Total SCF energy

Value Units
Total Energy -839.31173072 Eh
Nuclear Repulsion 630.39235244 Eh
Electronic Energy -1469.70408316 Eh
One Electron Energy -2387.68388374 Eh
Two Electron Energy 917.97980058 Eh
Potential Energy -1674.79133399 Eh
Kinetic Energy 835.47960327 Eh
Virial Ratio 2.00458674

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.99901 9.27691 1.27790
y -5.41204 4.91005 -0.50198
z 1.86391 -1.93786 -0.07396
μ [Debye] 3.49484

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -839.31173072 Eh
Dispersion correction -0.01136604 Eh
Final Single Point Energy -839.29270723 Eh
Nuclear Repulsion 630.39235244 Eh

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