GENERAL INFO

Title: S_32_P_1_32_F_1_P_1_32_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487571
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12FN2S
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
F1 S2 1.608499
S2 N9 1.592700
S2 N3 1.682816
N3 C8 1.432262
N3 C4 1.433604
C4 H15 1.081133
C4 C5 1.325080
C5 C6 1.492495
C5 H16 1.082000
C6 H17 1.096246
C6 H18 1.092916
C6 C7 1.492847
C7 H19 1.081944
C7 C8 1.325427
C8 H20 1.079084
N9 C10 1.425024
N9 C14 1.429184
C10 C11 1.324412
C10 H21 1.079062
C11 H22 1.081638
C11 C12 1.491151
C12 H23 1.094595
C12 C13 1.491793
C12 H24 1.095234
C13 C14 1.321838
C13 H25 1.081272
C14 H26 1.081102

Total SCF energy

Value Units
Total Energy -993.73538880 Eh
Nuclear Repulsion 1033.61010145 Eh
Electronic Energy -2027.34549026 Eh
One Electron Energy -3394.94595292 Eh
Two Electron Energy 1367.60046267 Eh
Potential Energy -1982.33611410 Eh
Kinetic Energy 988.60072529 Eh
Virial Ratio 2.00519387

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.22466 1.02730 -0.19736
y 8.20545 -7.44586 0.75959
z -6.02136 6.03921 0.01785
μ [Debye] 1.99533

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -993.7353888 Eh
Dispersion correction -0.01793184 Eh
Final Single Point Energy -993.70626433 Eh
Nuclear Repulsion 1033.61010145 Eh

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