GENERAL INFO

Title: S_27_P_1_27_F_1_P_1_27_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487498
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6FN2S
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 H10 1.015143
N1 H9 1.014007
N1 S2 1.592703
S2 N4 1.615617
S2 F3 1.593153
N4 C5 1.402081
N4 C8 1.408401
C5 H11 1.077732
C5 C6 1.350430
C6 C7 1.432628
C6 H12 1.077965
C7 C8 1.347610
C7 H13 1.077502
C8 H14 1.078051

Total SCF energy

Value Units
Total Energy -762.01947296 Eh
Nuclear Repulsion 473.85425645 Eh
Electronic Energy -1235.87372941 Eh
One Electron Energy -1972.87684050 Eh
Two Electron Energy 737.00311110 Eh
Potential Energy -1520.82407818 Eh
Kinetic Energy 758.80460523 Eh
Virial Ratio 2.00423675

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.84009 6.04478 1.20469
y -0.93361 0.65649 -0.27712
z 5.21354 -4.21214 1.00140
μ [Debye] 4.04368

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -762.01947296 Eh
Dispersion correction -0.00771894 Eh
Final Single Point Energy -762.0028589 Eh
Nuclear Repulsion 473.85425645 Eh
Zero point vibrational energy 0.10639053 Eh
Total enthalpy -761.88785278 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00812939 Eh
Rotational entropy 0.01349432 Eh
Translational entropy 0.01927688 Eh
Final entropy 0.04090059 Eh
Final Gibbs free energy -761.92875337 Eh

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