GENERAL INFO

Title: S_13_P_1_13_F_P_1_13_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487321
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6F2N2S
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 1.008743
N1 H7 1.008704
N1 S2 1.686080
S2 F3 1.702748
S2 F4 1.734067
S2 N5 1.675676
N5 H9 1.009081
N5 C6 1.453610
C6 H10 1.088530
C6 H12 1.092350
C6 H11 1.085244

Total SCF energy

Value Units
Total Energy -747.90808418 Eh
Nuclear Repulsion 373.97317769 Eh
Electronic Energy -1121.88126188 Eh
One Electron Energy -1776.65525928 Eh
Two Electron Energy 654.77399741 Eh
Potential Energy -1492.91892301 Eh
Kinetic Energy 745.01083883 Eh
Virial Ratio 2.00388886

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.37745 -5.46018 -0.08272
y -5.10398 4.33174 -0.77224
z -1.78927 1.57076 -0.21850
μ [Debye] 2.05075

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -747.90808418 Eh
Dispersion correction -0.00532349 Eh
Final Single Point Energy -747.87769458 Eh
Nuclear Repulsion 373.97317769 Eh
Zero point vibrational energy 0.09226205 Eh
Total enthalpy -747.77730558 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00700835 Eh
Rotational entropy 0.01289421 Eh
Translational entropy 0.01908302 Eh
Final entropy 0.03898558 Eh
Final Gibbs free energy -747.81629116 Eh

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