GENERAL INFO

Title: Cyenopyrafen_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347780
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H31N3O2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C20 1.363766
O1 C16 1.363521
O2 C20 1.195708
N3 N4 1.321058
N3 C27 1.444070
N3 C15 1.358593
N4 C25 1.324061
N5 C29 1.153088
C6 C7 1.523646
C6 C9 1.533549
C6 C10 1.527522
C6 C8 1.534335
C7 C13 1.392724
C7 C12 1.397609
C8 H32 1.092359
C8 H31 1.091268
C8 H30 1.091989
C9 H33 1.091784
C9 H34 1.092101
C9 H35 1.090885
C10 H36 1.091687
C10 H38 1.091421
C10 H37 1.091779
C11 C21 1.528417
C11 C20 1.515661
C11 C22 1.536893
C11 C23 1.528725
C12 C17 1.383104
C12 H39 1.083034
C13 C18 1.387491
C13 H40 1.081177
C14 C17 1.393355
C14 C18 1.388929
C14 C19 1.475959
C15 C16 1.453839
C15 C24 1.384785
C16 C19 1.348532
C17 H41 1.082733
C18 H42 1.083511
C19 C29 1.422653
C21 H45 1.091035
C21 H43 1.091157
C21 H44 1.089664
C22 H46 1.090939
C22 H48 1.090980
C22 H47 1.091159
C23 H51 1.090714
C23 H49 1.089718
C23 H50 1.092159
C24 C26 1.489334
C24 C25 1.404929
C25 C28 1.487920
C26 H54 1.089637
C26 H53 1.090528
C26 H52 1.092418
C27 H56 1.089389
C27 H57 1.086795
C27 H55 1.087534
C28 H58 1.089179
C28 H59 1.091541
C28 H60 1.091343

Solvation input

CPCM Dielectric -0.03180212Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1248.04488302 Eh
Nuclear Repulsion 2876.38536426 Eh
Electronic Energy -4124.43024729 Eh
One Electron Energy -7411.88313633 Eh
Two Electron Energy 3287.45288904 Eh
Potential Energy -2490.41493739 Eh
Kinetic Energy 1242.37005437 Eh
Virial Ratio 2.00456774
Dispersion correction -0.036096308 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.95760 -24.18605 1.77156
y -19.44681 16.40193 -3.04489
z 8.18638 -7.89042 0.29596
μ [Debye] 8.98566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04488302 Eh
Final Single Point Energy -1248.08097933
CPCM Dielectric -0.03180212 Eh
Nuclear Repulsion 2876.38536426 Eh
Dispersion correction -0.036096308 Eh

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