GENERAL INFO

Title: 5F_MQOH_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285492
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 1.406208
C1 C2 1.361640
C1 H17 1.081094
C2 C3 1.409720
C2 F18 1.328247
C3 C8 1.412139
C3 C4 1.401856
C4 C5 1.406026
C4 N12 1.369905
C5 C6 1.370232
C5 O13 1.351951
C6 H16 1.083140
H7 C8 1.082375
C8 C10 1.366728
C9 C19 1.488404
C9 C10 1.403261
C9 N12 1.325838
C10 H11 1.080514
N12 H15 1.013581
O13 H14 0.958714
C19 H20 1.090381
C19 H22 1.090381
C19 H21 1.088134

Total SCF energy

Value Units
Total Energy -616.14813612 Eh
Nuclear Repulsion 767.50177818 Eh
Electronic Energy -1383.64991430 Eh
One Electron Energy -2346.10281767 Eh
Two Electron Energy 962.45290338 Eh
Potential Energy -1229.33835993 Eh
Kinetic Energy 613.19022381 Eh
Virial Ratio 2.00482381
Dispersion correction -0.007533310 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -11.36107 9.79724 -1.56383
y 4.93902 -3.94250 0.99652
z -0.00000 0.00000 -0.00000
μ [Debye] 4.71339

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -616.14813612 Eh
Final Single Point Energy -616.15742022
Nuclear Repulsion 767.50177818 Eh
Zero point vibrational energy 0.17481073 Eh
Dispersion correction -0.007533310 Eh
Total enthalpy -615.97101382 Eh
Final Gibbs free energy -616.01842467 Eh

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