GENERAL INFO

Title: S_21_P_1_21_F_1_P_1_21_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487426
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16FN2S
Calculation type: Single point Minimum
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 C2 1.479711
N1 H11 1.014818
N1 S4 1.602466
C2 H12 1.090974
C2 C3 1.514009
C2 H13 1.089282
C3 H15 1.089826
C3 H16 1.089054
C3 H14 1.089112
S4 F5 1.627829
S4 N6 1.586858
N6 C7 1.475923
N6 C9 1.482456
C7 H17 1.090846
C7 C8 1.516623
C7 H18 1.092253
C8 H21 1.088839
C8 H19 1.089016
C8 H20 1.089171
C9 H22 1.089804
C9 H23 1.091670
C9 C10 1.514141
C10 H26 1.090074
C10 H24 1.088634
C10 H25 1.090296

Total SCF energy

Value Units
Total Energy -844.15534358 Eh
Nuclear Repulsion 732.74284169 Eh
Electronic Energy -1576.89818527 Eh
One Electron Energy -2596.46885594 Eh
Two Electron Energy 1019.57067066 Eh
Potential Energy -1684.26833535 Eh
Kinetic Energy 840.11299178 Eh
Virial Ratio 2.00481168

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.49467 2.34670 -0.14797
y -3.82361 3.40687 -0.41675
z -7.21666 6.64939 -0.56727
μ [Debye] 1.82828

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -844.15534358 Eh
Dispersion correction -0.01449587 Eh
Final Single Point Energy -844.1237188 Eh
Nuclear Repulsion 732.74284169 Eh
Zero point vibrational energy 0.23462589 Eh
Total enthalpy -843.87487571 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0186697 Eh
Rotational entropy 0.01449793 Eh
Translational entropy 0.01959979 Eh
Final entropy 0.05276742 Eh
Final Gibbs free energy -843.92764313 Eh

Report data Creative Commons License
This HTML file Creative Commons License