GENERAL INFO

Title: Cyenopyrafen_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347779
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 1.365413
O1 C16 1.363206
O2 C20 1.195237
N3 N4 1.320830
N3 C27 1.443798
N3 C15 1.358886
N4 C25 1.323577
N5 C29 1.152794
C6 C7 1.523759
C6 C10 1.533186
C6 C8 1.527706
C6 C9 1.534529
C7 C12 1.392985
C7 C13 1.397293
C8 H32 1.091618
C8 H30 1.091379
C8 H31 1.091810
C9 H35 1.092356
C9 H33 1.092081
C9 H34 1.091372
C10 H36 1.091748
C10 H38 1.092131
C10 H37 1.090732
C11 C21 1.530439
C11 C20 1.515394
C11 C22 1.536571
C11 C23 1.526526
C12 H39 1.081231
C12 C17 1.387587
C13 C18 1.382962
C13 H40 1.083067
C14 C18 1.393379
C14 C17 1.388989
C14 C19 1.475553
C15 C16 1.454669
C15 C24 1.384355
C16 C19 1.348539
C17 H41 1.083458
C18 H42 1.082799
C19 C29 1.422731
C21 H44 1.090862
C21 H43 1.091120
C21 H45 1.089563
C22 H48 1.091100
C22 H46 1.091217
C22 H47 1.090326
C23 H51 1.091400
C23 H50 1.090004
C23 H49 1.090692
C24 C26 1.488705
C24 C25 1.405136
C25 C28 1.487263
C26 H52 1.089408
C26 H54 1.090597
C26 H53 1.092114
C27 H55 1.089175
C27 H56 1.086354
C27 H57 1.087327
C28 H59 1.089173
C28 H60 1.091577
C28 H58 1.091395

Solvation input

CPCM Dielectric -0.03182680Eh

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 -1248.04512602 Eh
Nuclear Repulsion 2874.11918773 Eh
Electronic Energy -4122.16431374 Eh
One Electron Energy -7407.35822276 Eh
Two Electron Energy 3285.19390902 Eh
Potential Energy -2490.42298766 Eh
Kinetic Energy 1242.37786164 Eh
Virial Ratio 2.00456163
Dispersion correction -0.035897094 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.61772 -23.84493 1.77280
y -20.97368 17.94004 -3.03364
z 2.93784 -3.39176 -0.45392
μ [Debye] 9.00523

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04512602 Eh
Final Single Point Energy -1248.08102311
CPCM Dielectric -0.0318268 Eh
Nuclear Repulsion 2874.11918773 Eh
Dispersion correction -0.035897094 Eh

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