GENERAL INFO

Title: S_16_P_1_16_F_1_P_1_16_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487354
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
C1 N2 1.469222
C1 H9 1.089669
C1 H10 1.087428
C1 H11 1.089229
N2 S4 1.600405
N2 C3 1.459269
C3 H13 1.090323
C3 H12 1.086828
C3 H14 1.087487
S4 F5 1.623470
S4 N6 1.604146
N6 C8 1.472293
N6 C7 1.467922
C7 H17 1.085303
C7 H16 1.087961
C7 H15 1.089921
C8 H18 1.087866
C8 H19 1.087582
C8 H20 1.089931

Total SCF energy

Value Units
Total Energy -765.67481265 Eh
Nuclear Repulsion 545.90320505 Eh
Electronic Energy -1311.57801769 Eh
One Electron Energy -2120.71722197 Eh
Two Electron Energy 809.13920427 Eh
Potential Energy -1527.97836778 Eh
Kinetic Energy 762.30355513 Eh
Virial Ratio 2.00442246

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.18651 1.01000 -0.17650
y -2.61755 2.62316 0.00561
z -8.14685 7.33211 -0.81474
μ [Debye] 2.11898

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -765.67481265 Eh
Dispersion correction -0.0107529 Eh
Final Single Point Energy -765.64815509 Eh
Nuclear Repulsion 545.90320505 Eh
Zero point vibrational energy 0.17605493 Eh
Total enthalpy -765.46034872 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01402801 Eh
Rotational entropy 0.01369688 Eh
Translational entropy 0.01933978 Eh
Final entropy 0.04706467 Eh
Final Gibbs free energy -765.50741339 Eh

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