Title: flupoxam_CONF161_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/295479
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C19H14ClF5N4O2
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 C19 1.731251
F2 C23 1.347866
F3 C23 1.349450
F4 C27 1.331668
F5 C27 1.334527
F6 C27 1.323399
O7 C16 1.400163
O7 C20 1.396220
O8 C31 1.207597
N9 C13 1.413286
N9 C17 1.356418
N9 N10 1.333484
N10 C24 1.307978
N11 C24 1.351039
N11 C17 1.309959
N12 C31 1.349949
N12 H44 1.004589
N12 H45 1.003831
C13 C18 1.386286
C13 C15 1.384074
C14 C16 1.510664
C14 C19 1.391190
C14 C15 1.390158
C15 H32 1.082422
C16 H33 1.095820
C16 H34 1.092883
C17 C21 1.462994
C18 C22 1.381302
C18 H35 1.081028
C19 C22 1.387398
C20 C23 1.520858
C20 H37 1.097965
C20 H36 1.096368
C21 C26 1.393658
C21 C25 1.392052
C22 H38 1.080862
C23 C27 1.540395
C24 C31 1.491681
C25 C28 1.384906
C25 H39 1.081702
C26 C29 1.385560
C26 H40 1.082389
C28 C30 1.386768
C28 H41 1.081479
C29 C30 1.388050
C29 H42 1.081952
C30 H43 1.081261

Total SCF energy

Value Units
Total Energy -2061.54122689 Eh
Nuclear Repulsion 3359.21215528 Eh
Electronic Energy -5420.75338216 Eh
One Electron Energy -9515.14619831 Eh
Two Electron Energy 4094.39281614 Eh
Potential Energy -4116.47374383 Eh
Kinetic Energy 2054.93251695 Eh
Virial Ratio 2.00321602
Dispersion correction -0.025777197 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -30.64022 31.79406 1.15383
y 4.87498 -4.16068 0.71430
z 1.81893 -0.84254 0.97640
μ [Debye] 4.24937

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2061.54122689 Eh
Nuclear Repulsion 3359.21215528 Eh
Dispersion correction -0.025777197 Eh

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