GENERAL INFO

Title: Cyenopyrafen_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347773
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 C16 1.363924
O1 C20 1.358394
O2 C20 1.198212
N3 C15 1.355385
N3 C27 1.442926
N3 N4 1.322682
N4 C25 1.322945
N5 C29 1.152465
C6 C7 1.524070
C6 C9 1.533906
C6 C10 1.533412
C6 C8 1.527842
C7 C13 1.397648
C7 C12 1.392776
C8 H30 1.091390
C8 H32 1.091634
C8 H31 1.091838
C9 H35 1.091160
C9 H33 1.092306
C9 H34 1.091773
C10 H36 1.091786
C10 H37 1.091004
C10 H38 1.092215
C11 C23 1.534393
C11 C22 1.533272
C11 C20 1.512648
C11 C21 1.525574
C12 H39 1.081238
C12 C17 1.388006
C13 C18 1.382655
C13 H40 1.082998
C14 C18 1.394263
C14 C17 1.389877
C14 C19 1.476633
C15 C16 1.456793
C15 C24 1.382356
C16 C19 1.345531
C17 H41 1.082724
C18 H42 1.083595
C19 C29 1.424707
C21 H45 1.090623
C21 H44 1.090623
C21 H43 1.090761
C22 H46 1.091340
C22 H48 1.089748
C22 H47 1.091060
C23 H50 1.091118
C23 H51 1.089731
C23 H49 1.091304
C24 C26 1.488946
C24 C25 1.406700
C25 C28 1.487398
C26 H53 1.091984
C26 H54 1.091121
C26 H52 1.089212
C27 H56 1.089302
C27 H55 1.087427
C27 H57 1.085963
C28 H59 1.089164
C28 H60 1.091805
C28 H58 1.091510

Solvation input

CPCM Dielectric -0.03121723Eh

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 -1248.04868789 Eh
Nuclear Repulsion 2841.53857432 Eh
Electronic Energy -4089.58726221 Eh
One Electron Energy -7342.10036553 Eh
Two Electron Energy 3252.51310332 Eh
Potential Energy -2490.42916019 Eh
Kinetic Energy 1242.38047229 Eh
Virial Ratio 2.00456238
Dispersion correction -0.034745432 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.40957 -23.02875 2.38082
y -14.17721 12.30277 -1.87444
z 13.30999 -11.31586 1.99413
μ [Debye] 9.22023

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04868789 Eh
Final Single Point Energy -1248.08343333
CPCM Dielectric -0.03121723 Eh
Nuclear Repulsion 2841.53857432 Eh
Dispersion correction -0.034745432 Eh

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