GENERAL INFO

Title: Quinoxyfen_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285173
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 1.330178
C2 C20 1.383403
C2 C3 1.383403
C3 C4 1.385186
C3 H21 1.081008
C4 C5 1.380678
C4 H22 1.081925
C5 O6 1.407640
C5 C19 1.380679
O6 C7 1.307790
C7 C18 1.435018
C7 C8 1.397949
C8 C9 1.366288
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 1.369349
C12 H25 1.081683
C13 Cl14 1.707492
C13 C15 1.400895
C15 C16 1.369826
C15 H26 1.080376
C16 Cl17 1.713835
C16 C18 1.428513
C19 C20 1.385186
C19 H27 1.081925
C20 H28 1.081008

Total SCF energy

Value Units
Total Energy -1727.08535319 Eh
Nuclear Repulsion 1668.18062779 Eh
Electronic Energy -3395.26598098 Eh
One Electron Energy -5663.61937091 Eh
Two Electron Energy 2268.35338993 Eh
Potential Energy -3448.87789326 Eh
Kinetic Energy 1721.79254007 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 -0.00030 0.00022 -0.00008
μ [Debye] 7.63047

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1727.08535319 Eh
Nuclear Repulsion 1668.18062779 Eh
Zero point vibrational energy 0.20913008 Eh
Dispersion correction -0.013536559 Eh

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