GENERAL INFO

Title: S_29_P_1_29_F_P_1_29_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487525
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8F2N2S
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
F1 S2 1.694183
S2 F8 1.696553
S2 N9 1.696984
S2 N3 1.695753
N3 C7 1.383964
N3 C4 1.380537
C4 C5 1.358546
C4 H14 1.074632
C5 H15 1.077538
C5 C6 1.423279
C6 H16 1.077489
C6 C7 1.357849
C7 H17 1.074373
N9 C13 1.386206
N9 C10 1.382057
C10 H18 1.073747
C10 C11 1.357815
C11 H19 1.077422
C11 C12 1.422999
C12 C13 1.357303
C12 H20 1.077447
C13 H21 1.073614

Total SCF energy

Value Units
Total Energy -1015.21766602 Eh
Nuclear Repulsion 969.72830625 Eh
Electronic Energy -1984.94597227 Eh
One Electron Energy -3320.86016316 Eh
Two Electron Energy 1335.91419089 Eh
Potential Energy -2025.41059065 Eh
Kinetic Energy 1010.19292463 Eh
Virial Ratio 2.00497404

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.56787 0.56214 -0.00573
y 7.11938 -6.92320 0.19618
z 5.12858 -4.99205 0.13653
μ [Debye] 0.60770

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1015.21766602 Eh
Dispersion correction -0.01405388 Eh
Final Single Point Energy -1015.18506941 Eh
Nuclear Repulsion 969.72830625 Eh
Zero point vibrational energy 0.15727422 Eh
Total enthalpy -1015.01588636 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01375377 Eh
Rotational entropy 0.01477352 Eh
Translational entropy 0.01986857 Eh
Final entropy 0.04839586 Eh
Final Gibbs free energy -1015.06428222 Eh

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