GENERAL INFO

Title: Cyenopyrafen_CONF72_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347754
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 1.357827
O1 C16 1.368687
O2 C20 1.197876
N3 C27 1.444229
N3 N4 1.322097
N3 C15 1.357243
N4 C25 1.322955
N5 C29 1.152699
C6 C7 1.523887
C6 C9 1.533697
C6 C8 1.534002
C6 C10 1.527413
C7 C12 1.392237
C7 C13 1.397867
C8 H31 1.091919
C8 H32 1.091000
C8 H30 1.092182
C9 H34 1.090977
C9 H33 1.092256
C9 H35 1.091762
C10 H37 1.091377
C10 H38 1.091914
C10 H36 1.091680
C11 C20 1.513357
C11 C23 1.535428
C11 C22 1.525415
C11 C21 1.531662
C12 C17 1.389162
C12 H39 1.081298
C13 H40 1.082971
C13 C18 1.382114
C14 C17 1.387896
C14 C18 1.393399
C14 C19 1.478833
C15 C16 1.456317
C15 C24 1.382322
C16 C19 1.342015
C17 H41 1.082372
C18 H42 1.083611
C19 C29 1.424266
C21 H44 1.089830
C21 H45 1.091305
C21 H43 1.091098
C22 H46 1.091157
C22 H47 1.090733
C22 H48 1.090227
C23 H49 1.090506
C23 H50 1.091038
C23 H51 1.091481
C24 C26 1.488879
C24 C25 1.406586
C25 C28 1.487189
C26 H53 1.089354
C26 H54 1.092258
C26 H52 1.091432
C27 H57 1.085860
C27 H56 1.089049
C27 H55 1.087763
C28 H58 1.089198
C28 H59 1.091839
C28 H60 1.091429

Solvation input

CPCM Dielectric -0.03027601Eh

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 -1248.04597015 Eh
Nuclear Repulsion 2858.66365394 Eh
Electronic Energy -4106.70962409 Eh
One Electron Energy -7376.51072566 Eh
Two Electron Energy 3269.80110157 Eh
Potential Energy -2490.43274755 Eh
Kinetic Energy 1242.38677739 Eh
Virial Ratio 2.00455510
Dispersion correction -0.034881530 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.85303 -23.02870 1.82433
y -17.03233 14.85346 -2.17887
z 10.96108 -9.02629 1.93480
μ [Debye] 8.73844

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04597015 Eh
Final Single Point Energy -1248.08085168
CPCM Dielectric -0.03027601 Eh
Nuclear Repulsion 2858.66365394 Eh
Dispersion correction -0.034881530 Eh

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