GENERAL INFO

Title: S_30_P_1_30_F_1_P_1_30_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487547
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8FN2S
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 1.015527
N1 H10 1.015210
N1 S2 1.648869
S2 F3 1.613139
S2 N4 1.591208
N4 C9 1.428084
N4 C5 1.432848
C5 C6 1.321707
C5 H12 1.081310
C6 C7 1.489812
C6 H13 1.081431
C7 C8 1.489818
C7 H14 1.095492
C7 H15 1.094567
C8 C9 1.324650
C8 H16 1.081845
C9 H17 1.078033

Total SCF energy

Value Units
Total Energy -801.24632558 Eh
Nuclear Repulsion 561.51306423 Eh
Electronic Energy -1362.75938981 Eh
One Electron Energy -2199.67429989 Eh
Two Electron Energy 836.91491008 Eh
Potential Energy -1598.92894698 Eh
Kinetic Energy 797.68262141 Eh
Virial Ratio 2.00446757

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.81765 10.16633 0.34868
y 3.43958 -2.80996 0.62962
z 0.69688 0.29406 0.99093
μ [Debye] 3.11300

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -801.24632558 Eh
Dispersion correction -0.00991725 Eh
Final Single Point Energy -801.22464041 Eh
Nuclear Repulsion 561.51306423 Eh

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