GENERAL INFO

Title: 6_Py_gas_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292149
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C10H17FN3
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
C1 N2 1.461667
C1 H16 1.093177
C1 H15 1.088375
C1 H17 1.088132
N2 C3 1.464359
N2 C4 1.394104
C3 H19 1.093252
C3 H20 1.088077
C3 H18 1.084381
C4 N6 1.576836
C4 N12 1.396315
C4 F5 1.368572
N6 C7 1.340962
N6 C11 1.340959
C7 C8 1.376063
C7 H21 1.079971
C8 C9 1.386948
C8 H22 1.080042
C9 C10 1.385972
C9 H23 1.081332
C10 C11 1.377540
C10 H24 1.080070
C11 H25 1.077928
N12 C14 1.452917
N12 C13 1.451959
C13 H26 1.097972
C13 H27 1.088867
C13 H28 1.086925
C14 H30 1.098269
C14 H29 1.088144
C14 H31 1.085409

Total SCF energy

Value Units
Total Energy -653.79523581 Eh
Nuclear Repulsion 1016.50338984 Eh
Electronic Energy -1670.29862565 Eh
One Electron Energy -2890.74456081 Eh
Two Electron Energy 1220.44593516 Eh
Potential Energy -1302.71558826 Eh
Kinetic Energy 648.92035245 Eh
Virial Ratio 2.00751230
Dispersion correction -0.021097632 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.73814 8.02991 1.29176
y -2.66297 1.90851 -0.75446
z 4.18913 -3.59233 0.59680
μ [Debye] 4.09383

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -653.79523581 Eh
Final Single Point Energy -653.7484021
Nuclear Repulsion 1016.50338984 Eh
Zero point vibrational energy 0.27708654 Eh
Dispersion correction -0.021097632 Eh
Total enthalpy -653.45632191 Eh
Final Gibbs free energy -653.51027906 Eh

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