GENERAL INFO

Title: Flutriafol_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285312
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 1.422960
O1 H23 0.957967
C2 C3 1.537733
C2 C16 1.536637
C2 C9 1.527010
C3 N4 1.460515
C3 H25 1.087902
C3 H24 1.085975
N4 N8 1.352129
N4 C5 1.313167
C5 N6 1.331896
C5 H26 1.076168
N6 C7 1.365488
N6 H36 1.007502
C7 N8 1.294429
C7 H27 1.076840
C9 C10 1.394973
C9 C15 1.388137
C10 C11 1.380631
C10 H28 1.084973
C11 C12 1.384036
C11 H29 1.081167
C12 C14 1.378465
C12 F13 1.331190
C14 C15 1.387882
C14 H30 1.081118
C15 H31 1.081806
C16 C17 1.396444
C16 C21 1.390581
C17 C18 1.382639
C17 H32 1.082129
C18 C19 1.386370
C18 H33 1.081318
C19 C20 1.382438
C19 H34 1.081727
C20 C21 1.380762
C20 H35 1.081598
C21 F22 1.354261

Total SCF energy

Value Units
Total Energy -1057.14363570 Eh
Nuclear Repulsion 1820.92000679 Eh
Electronic Energy -2878.06364249 Eh
One Electron Energy -5040.79975381 Eh
Two Electron Energy 2162.73611132 Eh
Potential Energy -2109.27256532 Eh
Kinetic Energy 1052.12892962 Eh
Virial Ratio 2.00476625
Dispersion correction -0.019557069 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.29466 -2.26872 4.02593
y 1.09838 -2.98843 -1.89005
z -3.21498 3.37321 0.15823
μ [Debye] 11.31185

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1057.1436357 Eh
Nuclear Repulsion 1820.92000679 Eh
Zero point vibrational energy 0.28282185 Eh
Dispersion correction -0.019557069 Eh

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