Title: acifluorfen_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291939
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H7ClF3NO5
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C17 1.715291
F2 C23 1.337336
F3 C23 1.335258
F4 C23 1.334691
O5 C11 1.357682
O5 C12 1.353692
O6 C24 1.328674
O6 H31 0.967029
O7 C24 1.195195
O8 N10 1.205619
O9 N10 1.206387
N10 C16 1.455046
C11 C17 1.389890
C11 C18 1.387292
C12 C15 1.390060
C12 C21 1.388511
C13 C23 1.500310
C13 C20 1.389307
C13 C19 1.386341
C14 C24 1.497663
C14 C16 1.391707
C14 C15 1.382470
C15 H25 1.082034
C16 C22 1.382997
C17 C19 1.385038
C18 C20 1.382650
C18 H26 1.082395
C19 H27 1.081051
C20 H28 1.081002
C21 C22 1.383017
C21 H29 1.081564
C22 H30 1.080478

Total SCF energy

Value Units
Total Energy -1728.39131264 Eh
Nuclear Repulsion 2137.39650180 Eh
Electronic Energy -3865.78781443 Eh
One Electron Energy -6623.57197174 Eh
Two Electron Energy 2757.78415731 Eh
Potential Energy -3451.63413783 Eh
Kinetic Energy 1723.24282519 Eh
Virial Ratio 2.00298767
Dispersion correction -0.014820757 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 20.70167 -21.69009 -0.98842
y 3.06257 -2.81112 0.25146
z 5.79225 -5.12038 0.67187
μ [Debye] 3.10435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1728.39131264 Eh
Nuclear Repulsion 2137.3965018 Eh
Dispersion correction -0.014820757 Eh

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