GENERAL INFO

Title: S_13_P_1_13_F_1_P_1_13_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487318
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6FN2S
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
N1 S2 1.601364
N1 H7 1.013173
N1 H6 1.014970
S2 N4 1.591502
S2 F3 1.607995
N4 C5 1.471287
N4 H8 1.015561
C5 H9 1.087431
C5 H10 1.088198
C5 H11 1.086007

Total SCF energy

Value Units
Total Energy -647.98573678 Eh
Nuclear Repulsion 272.07482652 Eh
Electronic Energy -920.06056330 Eh
One Electron Energy -1420.94271956 Eh
Two Electron Energy 500.88215626 Eh
Potential Energy -1293.63174359 Eh
Kinetic Energy 645.64600681 Eh
Virial Ratio 2.00362386

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.22970 4.52768 0.29797
y -4.44934 3.82995 -0.61940
z -2.46308 1.66600 -0.79707
μ [Debye] 2.67526

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -647.98573678 Eh
Dispersion correction -0.00438828 Eh
Final Single Point Energy -647.96943264 Eh
Nuclear Repulsion 272.07482652 Eh
Zero point vibrational energy 0.08824228 Eh
Total enthalpy -647.8734905 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00663745 Eh
Rotational entropy 0.01246277 Eh
Translational entropy 0.01883002 Eh
Final entropy 0.03793024 Eh
Final Gibbs free energy -647.91142073 Eh

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