GENERAL INFO

Title: 6F_MQOH_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285484
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 1.405391
C1 C2 1.364175
C1 F18 1.322969
C2 C3 1.407077
C2 H16 1.080551
C3 C8 1.417158
C3 C4 1.401266
C4 C5 1.411644
C4 N12 1.369013
C5 C6 1.367185
C5 O13 1.346413
C6 H17 1.082551
H7 C8 1.083122
C8 C10 1.365028
C9 C19 1.488659
C9 C10 1.404643
C9 N12 1.323894
C10 H11 1.080690
N12 H15 1.013546
O13 H14 0.959194
C19 H22 1.090350
C19 H20 1.090349
C19 H21 1.088231

Total SCF energy

Value Units
Total Energy -616.15051781 Eh
Nuclear Repulsion 760.61756884 Eh
Electronic Energy -1376.76808666 Eh
One Electron Energy -2332.31083208 Eh
Two Electron Energy 955.54274542 Eh
Potential Energy -1229.34288479 Eh
Kinetic Energy 613.19236697 Eh
Virial Ratio 2.00482418
Dispersion correction -0.007484987 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -15.57150 13.43106 -2.14043
y 1.41605 -0.85300 0.56305
z -0.00000 0.00000 -0.00000
μ [Debye] 5.62563

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.15051781 Eh
Final Single Point Energy -616.15977436
Nuclear Repulsion 760.61756884 Eh
Zero point vibrational energy 0.17480443 Eh
Dispersion correction -0.007484987 Eh
Total enthalpy -615.9734537 Eh
Final Gibbs free energy -616.02063358 Eh

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