GENERAL INFO

Title: C_32_P_1_32_F_1_P_1_32_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487078
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C11H12FN2
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
F1 C2 1.307274
C2 N3 1.316922
C2 N9 1.316663
N3 C8 1.423935
N3 C4 1.426315
C4 H15 1.077458
C4 C5 1.323756
C5 H16 1.081336
C5 C6 1.490140
C6 H17 1.093868
C6 H18 1.096010
C6 C7 1.489652
C7 C8 1.323881
C7 H19 1.081511
C8 H20 1.079229
N9 C10 1.423826
N9 C14 1.426739
C10 C11 1.323690
C10 H21 1.079339
C11 H22 1.081471
C11 C12 1.489556
C12 C13 1.490346
C12 H23 1.093747
C12 H24 1.096098
C13 C14 1.323665
C13 H25 1.081320
C14 H26 1.077539

Total SCF energy

Value Units
Total Energy -634.09736665 Eh
Nuclear Repulsion 875.10388467 Eh
Electronic Energy -1509.20125132 Eh
One Electron Energy -2581.60142324 Eh
Two Electron Energy 1072.40017192 Eh
Potential Energy -1263.52426436 Eh
Kinetic Energy 629.42689771 Eh
Virial Ratio 2.00742019

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.11832 0.11180 -0.00652
y 8.84920 -8.26272 0.58649
z -2.08436 1.94636 -0.13800
μ [Debye] 1.53153

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -634.09736665 Eh
Dispersion correction -0.01691901 Eh
Final Single Point Energy -634.06430121 Eh
Nuclear Repulsion 875.10388467 Eh
Zero point vibrational energy 0.22001906 Eh
Total enthalpy -633.83188851 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01457001 Eh
Rotational entropy 0.01498429 Eh
Translational entropy 0.01978941 Eh
Final entropy 0.04934372 Eh
Final Gibbs free energy -633.88123222 Eh

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