GENERAL INFO

Title: Cyenopyrafen_CONF73_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347753
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 1.356618
O1 C16 1.367978
O2 C20 1.198572
N3 C27 1.443645
N3 N4 1.322217
N3 C15 1.356396
N4 C25 1.323016
N5 C29 1.152630
C6 C8 1.527364
C6 C7 1.523780
C6 C10 1.533181
C6 C9 1.534171
C7 C13 1.392204
C7 C12 1.397713
C8 H31 1.091675
C8 H30 1.091374
C8 H32 1.091866
C9 H34 1.091848
C9 H35 1.091001
C9 H33 1.092216
C10 H38 1.092249
C10 H37 1.091088
C10 H36 1.091750
C11 C23 1.525676
C11 C21 1.535735
C11 C20 1.511730
C11 C22 1.531600
C12 H39 1.082980
C12 C17 1.382537
C13 C18 1.388270
C13 H40 1.081211
C14 C18 1.389209
C14 C17 1.394166
C14 C19 1.478143
C15 C16 1.456244
C15 C24 1.382799
C16 C19 1.343188
C17 H41 1.083682
C18 H42 1.081767
C19 C29 1.424925
C21 H44 1.091373
C21 H45 1.090377
C21 H43 1.091034
C22 H48 1.090971
C22 H47 1.089693
C22 H46 1.091423
C23 H51 1.091090
C23 H50 1.090728
C23 H49 1.090067
C24 C25 1.406562
C24 C26 1.489037
C25 C28 1.487278
C26 H53 1.092002
C26 H54 1.091198
C26 H52 1.089112
C27 H55 1.085317
C27 H57 1.088908
C27 H56 1.087982
C28 H60 1.091339
C28 H58 1.089187
C28 H59 1.091909

Solvation input

CPCM Dielectric -0.03044050Eh

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 -1248.04724278 Eh
Nuclear Repulsion 2845.72622057 Eh
Electronic Energy -4093.77346335 Eh
One Electron Energy -7350.56189247 Eh
Two Electron Energy 3256.78842912 Eh
Potential Energy -2490.43782216 Eh
Kinetic Energy 1242.39057938 Eh
Virial Ratio 2.00455305
Dispersion correction -0.034555905 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.66244 -22.58727 2.07516
y -15.56953 13.58940 -1.98013
z 12.38662 -10.33002 2.05660
μ [Debye] 8.97109

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04724278 Eh
Final Single Point Energy -1248.08179869
CPCM Dielectric -0.0304405 Eh
Nuclear Repulsion 2845.72622057 Eh
Dispersion correction -0.034555905 Eh

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