GENERAL INFO

Title: Cyenopyrafen_CONF74_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347752
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 1.358180
O1 C16 1.369076
O2 C20 1.197876
N3 C27 1.444240
N3 N4 1.321933
N3 C15 1.357693
N4 C25 1.322882
N5 C29 1.152404
C6 C7 1.523919
C6 C8 1.533443
C6 C10 1.534351
C6 C9 1.527402
C7 C12 1.392222
C7 C13 1.397898
C8 H32 1.091277
C8 H31 1.092279
C8 H30 1.091740
C9 H33 1.091335
C9 H35 1.091900
C9 H34 1.091560
C10 H37 1.091941
C10 H36 1.090932
C10 H38 1.092145
C11 C23 1.536096
C11 C20 1.513506
C11 C22 1.525684
C11 C21 1.530821
C12 C17 1.388798
C12 H39 1.081228
C13 H40 1.082944
C13 C18 1.382530
C14 C17 1.388007
C14 C18 1.393121
C14 C19 1.479531
C15 C16 1.455847
C15 C24 1.382800
C16 C19 1.342390
C17 H41 1.082373
C18 H42 1.083599
C19 C29 1.423532
C21 H45 1.091315
C21 H43 1.091015
C21 H44 1.089756
C22 H48 1.089984
C22 H46 1.091296
C22 H47 1.090636
C23 H51 1.090824
C23 H49 1.091006
C23 H50 1.091416
C24 C26 1.489101
C24 C25 1.406362
C25 C28 1.487130
C26 H54 1.088923
C26 H52 1.092085
C26 H53 1.091499
C27 H56 1.087450
C27 H55 1.086082
C27 H57 1.089046
C28 H58 1.091568
C28 H59 1.089176
C28 H60 1.091738

Solvation input

CPCM Dielectric -0.03005110Eh

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 -1248.04579837 Eh
Nuclear Repulsion 2860.76798345 Eh
Electronic Energy -4108.81378182 Eh
One Electron Energy -7380.71791972 Eh
Two Electron Energy 3271.90413790 Eh
Potential Energy -2490.43246019 Eh
Kinetic Energy 1242.38666182 Eh
Virial Ratio 2.00455505
Dispersion correction -0.034948303 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.91275 -23.11722 1.79553
y -18.04953 15.74254 -2.30699
z 10.06063 -8.25426 1.80636
μ [Debye] 8.73472

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04579837 Eh
Final Single Point Energy -1248.08074667
CPCM Dielectric -0.0300511 Eh
Nuclear Repulsion 2860.76798345 Eh
Dispersion correction -0.034948303 Eh

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