GENERAL INFO

Title: Flutriafol_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285313
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C16H14F2N3O
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
O1 C2 1.432687
O1 H23 0.959366
C2 C3 1.539872
C2 C16 1.534041
C2 C9 1.523738
C3 N4 1.462653
C3 H25 1.088173
C3 H24 1.086618
N4 N8 1.343474
N4 C5 1.328169
C5 N6 1.326480
C5 H26 1.078823
N6 C7 1.324367
C7 N8 1.327292
C7 H27 1.078580
N8 H36 1.024108
C9 C10 1.393826
C9 C15 1.391510
C10 C11 1.382507
C10 H28 1.083287
C11 C12 1.382362
C11 H29 1.081124
C12 C14 1.381075
C12 F13 1.329490
C14 C15 1.384701
C14 H30 1.081093
C15 H31 1.081911
C16 C17 1.398508
C16 C21 1.388183
C17 C18 1.380475
C17 H32 1.084058
C18 C19 1.389096
C18 H33 1.081361
C19 C20 1.380634
C19 H34 1.081621
C20 C21 1.383866
C20 H35 1.081559
C21 F22 1.350899

Total SCF energy

Value Units
Total Energy -1057.13414562 Eh
Nuclear Repulsion 1820.27346838 Eh
Electronic Energy -2877.40761401 Eh
One Electron Energy -5037.97172449 Eh
Two Electron Energy 2160.56411049 Eh
Potential Energy -2109.25495757 Eh
Kinetic Energy 1052.12081195 Eh
Virial Ratio 2.00476498
Dispersion correction -0.019774793 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.84842 -3.66708 2.18134
y 0.37552 -1.48245 -1.10693
z -5.55436 5.21330 -0.34106
μ [Debye] 6.27770

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1057.13414562 Eh
Nuclear Repulsion 1820.27346838 Eh
Zero point vibrational energy 0.28281423 Eh
Dispersion correction -0.019774793 Eh

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