GENERAL INFO

Title: S_28_P_1_28_F_P_1_28_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487514
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F4N2S
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
F1 N2 1.348523
N2 F3 1.371733
N2 S4 1.849586
S4 N7 1.687133
S4 F5 1.686995
S4 F6 1.677650
N7 C8 1.391866
N7 C11 1.390789
C8 H12 1.072293
C8 C9 1.354583
C9 C10 1.423566
C9 H13 1.077477
C10 C11 1.354901
C10 H14 1.077617
C11 H15 1.072152

Total SCF energy

Value Units
Total Energy -1059.90102985 Eh
Nuclear Repulsion 824.30422488 Eh
Electronic Energy -1884.20525473 Eh
One Electron Energy -3102.78652404 Eh
Two Electron Energy 1218.58126931 Eh
Potential Energy -2115.05861972 Eh
Kinetic Energy 1055.15758987 Eh
Virial Ratio 2.00449548

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.47545 -13.88494 0.59051
y 2.04888 -1.97319 0.07569
z 3.00031 -3.05606 -0.05575
μ [Debye] 1.51987

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1059.90102985 Eh
Dispersion correction -0.00871073 Eh
Final Single Point Energy -1059.86467658 Eh
Nuclear Repulsion 824.30422488 Eh

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