GENERAL INFO

Title: S_20_P_1_20_F_1_P_1_20_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487414
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FN2S
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 S4 1.596313
N1 C2 1.480137
N1 H9 1.015129
C2 H10 1.091577
C2 H11 1.088973
C2 C3 1.514923
C3 H14 1.088845
C3 H13 1.088719
C3 H12 1.090101
S4 N6 1.591707
S4 F5 1.620236
N6 H15 1.014122
N6 C7 1.478752
C7 H17 1.089268
C7 C8 1.514384
C7 H16 1.090403
C8 H18 1.090005
C8 H20 1.088365
C8 H19 1.089025

Total SCF energy

Value Units
Total Energy -765.69091650 Eh
Nuclear Repulsion 521.63998200 Eh
Electronic Energy -1287.33089851 Eh
One Electron Energy -2072.54714074 Eh
Two Electron Energy 785.21624223 Eh
Potential Energy -1528.02480899 Eh
Kinetic Energy 762.33389249 Eh
Virial Ratio 2.00440361

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.24245 0.10139 0.34384
y 2.87867 -3.47999 -0.60132
z -7.21018 6.58623 -0.62395
μ [Debye] 2.36964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -765.6909165 Eh
Dispersion correction -0.00997813 Eh
Final Single Point Energy -765.66422411 Eh
Nuclear Repulsion 521.639982 Eh
Zero point vibrational energy 0.17626309 Eh
Total enthalpy -765.47637628 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01414978 Eh
Rotational entropy 0.01388528 Eh
Translational entropy 0.01933978 Eh
Final entropy 0.04737484 Eh
Final Gibbs free energy -765.52375112 Eh

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