GENERAL INFO

Title: Quinoxyfen_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285174
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C15H9Cl2FNO
Calculation type: Geometry optimization Minimum
Method: ( 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
F1 C2 1.330179
C2 C20 1.383403
C2 C3 1.383402
C3 C4 1.385186
C3 H21 1.081008
C4 C5 1.380677
C4 H22 1.081926
C5 O6 1.407641
C5 C19 1.380678
O6 C7 1.307789
C7 C18 1.435017
C7 C8 1.397949
C8 C9 1.366289
C8 H23 1.078268
C9 N10 1.329382
C9 H24 1.081196
N10 C11 1.373661
N10 H29 1.008368
C11 C18 1.414661
C11 C12 1.395154
C12 C13 1.369348
C12 H25 1.081683
C13 Cl14 1.707492
C13 C15 1.400895
C15 C16 1.369825
C15 H26 1.080377
C16 Cl17 1.713835
C16 C18 1.428514
C19 C20 1.385186
C19 H27 1.081925
C20 H28 1.081008

Total SCF energy

Value Units
Total Energy -1727.08535324 Eh
Nuclear Repulsion 1668.18062279 Eh
Electronic Energy -3395.26597603 Eh
One Electron Energy -5663.61936381 Eh
Two Electron Energy 2268.35338778 Eh
Potential Energy -3448.87789638 Eh
Kinetic Energy 1721.79254314 Eh
Virial Ratio 2.00307401
Dispersion correction -0.013536559 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.76345 10.82772 1.06427
y 11.64806 -8.84105 2.80701
z -0.00033 0.00025 -0.00008
μ [Debye] 7.63047

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1727.08535324 Eh
Nuclear Repulsion 1668.18062279 Eh
Zero point vibrational energy 0.20913008 Eh
Dispersion correction -0.013536559 Eh

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