GENERAL INFO

Title: 7F_MQOH_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285471
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H9FNO
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

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 C6 1.399237
C1 C2 1.366322
C1 H17 1.081548
C2 C3 1.410862
C2 H16 1.081279
C3 C8 1.412029
C3 C4 1.404643
C4 C5 1.401620
C4 N12 1.370015
C5 C6 1.372796
C5 O13 1.344891
C6 F18 1.330069
H7 C8 1.083363
C8 C10 1.368312
C9 C19 1.488709
C9 C10 1.401111
C9 N12 1.327182
C10 H11 1.080461
N12 H15 1.013242
O13 H14 0.961195
C19 H22 1.090317
C19 H20 1.090316
C19 H21 1.088201

Total SCF energy

Value Units
Total Energy -616.14946238 Eh
Nuclear Repulsion 765.86933137 Eh
Electronic Energy -1382.01879376 Eh
One Electron Energy -2342.70644990 Eh
Two Electron Energy 960.68765614 Eh
Potential Energy -1229.34241657 Eh
Kinetic Energy 613.19295418 Eh
Virial Ratio 2.00482150
Dispersion correction -0.007437578 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 14.78072 -12.88055 1.90017
y 1.33345 -1.29422 0.03923
z -0.00000 0.00000 -0.00000
μ [Debye] 4.83088

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.14946238 Eh
Final Single Point Energy -616.15863551
Nuclear Repulsion 765.86933137 Eh
Zero point vibrational energy 0.17479922 Eh
Dispersion correction -0.007437578 Eh
Total enthalpy -615.9722002 Eh
Final Gibbs free energy -616.01988051 Eh

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