GENERAL INFO

Title: S_28_R_1_28_R_1_28_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487519
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F2N2S
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 2

Bond distances

Atom1 Atom2 Distance
F1 N2 1.342952
N2 F3 1.331474
N2 S4 1.799157
S4 N5 1.661189
N5 C6 1.298333
N5 C9 1.509656
C6 H10 1.082643
C6 C7 1.462709
C7 H11 1.087089
C7 C8 1.408354
C8 H12 1.082401
C8 C9 1.347284
C9 H13 1.086258

Total SCF energy

Value Units
Total Energy -859.75986777 Eh
Nuclear Repulsion 535.33357868 Eh
Electronic Energy -1395.09344645 Eh
One Electron Energy -2216.93686538 Eh
Two Electron Energy 821.84341893 Eh
Potential Energy -1716.21268659 Eh
Kinetic Energy 856.45281882 Eh
Virial Ratio 2.00386133

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -13.68564 9.33430 -4.35134
y -0.45887 0.43958 -0.01929
z 0.55127 -0.52748 0.02379
μ [Debye] 11.06049

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -859.75986777 Eh
Dispersion correction -0.00701461 Eh
Final Single Point Energy -859.7416733 Eh
Nuclear Repulsion 535.33357868 Eh
Zero point vibrational energy 0.08324757 Eh
Total enthalpy -859.64889661 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00993646 Eh
Rotational entropy 0.01393724 Eh
Translational entropy 0.01944687 Eh
Final entropy 0.04332057 Eh
Final Gibbs free energy -859.69221717 Eh

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