GENERAL INFO

Title: Cyenopyrafen_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347777
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 1.365494
O1 C16 1.363026
O2 C20 1.195158
N3 N4 1.320751
N3 C15 1.359002
N3 C27 1.443839
N4 C25 1.323776
N5 C29 1.153109
C6 C9 1.534126
C6 C7 1.523588
C6 C8 1.533581
C6 C10 1.527854
C7 C13 1.392048
C7 C12 1.398432
C8 H31 1.091845
C8 H30 1.092155
C8 H32 1.091035
C9 H34 1.090871
C9 H33 1.092176
C9 H35 1.092131
C10 H38 1.091397
C10 H37 1.091918
C10 H36 1.091733
C11 C21 1.535476
C11 C20 1.515144
C11 C23 1.531325
C11 C22 1.526534
C12 H39 1.082985
C12 C17 1.382276
C13 C18 1.388371
C13 H40 1.081328
C14 C17 1.393294
C14 C18 1.388786
C14 C19 1.475912
C15 C16 1.454282
C15 C24 1.384524
C16 C19 1.348148
C17 H41 1.083472
C18 H42 1.082861
C19 C29 1.422565
C21 H45 1.091232
C21 H43 1.091123
C21 H44 1.090180
C22 H47 1.091335
C22 H48 1.090070
C22 H46 1.090606
C23 H51 1.090708
C23 H50 1.091167
C23 H49 1.089656
C24 C26 1.488842
C24 C25 1.404970
C25 C28 1.487239
C26 H52 1.089561
C26 H54 1.090625
C26 H53 1.092180
C27 H57 1.089398
C27 H55 1.086568
C27 H56 1.087566
C28 H58 1.089150
C28 H59 1.091587
C28 H60 1.091352

Solvation input

CPCM Dielectric -0.03166942Eh

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 -1248.04514458 Eh
Nuclear Repulsion 2872.05137644 Eh
Electronic Energy -4120.09652102 Eh
One Electron Energy -7403.22795751 Eh
Two Electron Energy 3283.13143650 Eh
Potential Energy -2490.42123643 Eh
Kinetic Energy 1242.37609185 Eh
Virial Ratio 2.00456307
Dispersion correction -0.035743261 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.64287 -23.85063 1.79223
y -20.57720 17.66067 -2.91653
z 1.64499 -2.35876 -0.71377
μ [Debye] 8.88820

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04514458 Eh
Final Single Point Energy -1248.08088784
CPCM Dielectric -0.03166942 Eh
Nuclear Repulsion 2872.05137644 Eh
Dispersion correction -0.035743261 Eh

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