GENERAL INFO

Title: Cyenopyrafen_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347757
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 1.365990
O1 C20 1.357424
O2 C20 1.198240
N3 C27 1.443668
N3 N4 1.322354
N3 C15 1.355611
N4 C25 1.322629
N5 C29 1.152229
C6 C7 1.523644
C6 C10 1.533964
C6 C9 1.527662
C6 C8 1.533911
C7 C12 1.392127
C7 C13 1.397308
C8 H32 1.091295
C8 H31 1.092212
C8 H30 1.091852
C9 H35 1.091878
C9 H33 1.091382
C9 H34 1.091661
C10 H36 1.090883
C10 H38 1.092117
C10 H37 1.091802
C11 C21 1.525996
C11 C20 1.512262
C11 C22 1.536274
C11 C23 1.530925
C12 C17 1.386852
C12 H39 1.081199
C13 C18 1.383438
C13 H40 1.082954
C14 C17 1.391526
C14 C18 1.394889
C14 C19 1.476685
C15 C16 1.458091
C15 C24 1.382005
C16 C19 1.344602
C17 H41 1.083616
C18 H42 1.080886
C19 C29 1.426896
C21 H45 1.091141
C21 H44 1.090602
C21 H43 1.090166
C22 H46 1.091579
C22 H48 1.090257
C22 H47 1.091120
C23 H51 1.089824
C23 H50 1.090957
C23 H49 1.091464
C24 C26 1.488898
C24 C25 1.407100
C25 C28 1.487316
C26 H52 1.089297
C26 H53 1.092110
C26 H54 1.091525
C27 H56 1.085589
C27 H55 1.089213
C27 H57 1.088407
C28 H58 1.089203
C28 H59 1.091898
C28 H60 1.091397

Solvation input

CPCM Dielectric -0.03064287Eh

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 -1248.04733868 Eh
Nuclear Repulsion 2836.25058426 Eh
Electronic Energy -4084.29792294 Eh
One Electron Energy -7331.60860351 Eh
Two Electron Energy 3247.31068057 Eh
Potential Energy -2490.43257882 Eh
Kinetic Energy 1242.38524014 Eh
Virial Ratio 2.00455744
Dispersion correction -0.034314839 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.18395 -21.97654 2.20741
y -15.14140 13.10434 -2.03706
z 11.83463 -9.84356 1.99107
μ [Debye] 9.15987

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04733868 Eh
Final Single Point Energy -1248.08165352
CPCM Dielectric -0.03064287 Eh
Nuclear Repulsion 2836.25058426 Eh
Dispersion correction -0.034314839 Eh

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