GENERAL INFO

Title: S_19_P_1_19_F_P_1_19_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487393
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8F2N2S
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 0

Bond distances

Atom1 Atom2 Distance
N1 H8 1.008197
N1 H9 1.008177
N1 S2 1.675556
S2 N5 1.679955
S2 F4 1.722913
S2 F3 1.707666
N5 H10 1.009776
N5 C6 1.459598
C6 C7 1.518124
C6 H12 1.095866
C6 H11 1.086591
C7 H14 1.089057
C7 H13 1.089725
C7 H15 1.091759

Total SCF energy

Value Units
Total Energy -787.13881968 Eh
Nuclear Repulsion 452.50704064 Eh
Electronic Energy -1239.64586032 Eh
One Electron Energy -1985.53251320 Eh
Two Electron Energy 745.88665288 Eh
Potential Energy -1571.03953584 Eh
Kinetic Energy 783.90071616 Eh
Virial Ratio 2.00413076

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.87205 10.79410 -0.07795
y 3.30696 -3.32086 -0.01390
z -1.88846 1.89274 0.00428
μ [Debye] 0.20155

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -787.13881968 Eh
Dispersion correction -0.00683839 Eh
Final Single Point Energy -787.10471872 Eh
Nuclear Repulsion 452.50704064 Eh
Zero point vibrational energy 0.12119567 Eh
Total enthalpy -786.97393792 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00968625 Eh
Rotational entropy 0.01349604 Eh
Translational entropy 0.01924452 Eh
Final entropy 0.04242681 Eh
Final Gibbs free energy -787.01636473 Eh

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