GENERAL INFO

Title: Cyenopyrafen_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347720
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 1.354436
O1 C16 1.368585
O2 C20 1.200848
N3 C27 1.444542
N3 N4 1.323484
N3 C15 1.357046
N4 C25 1.323943
N5 C29 1.154049
C6 C7 1.523123
C6 C10 1.532933
C6 C9 1.533992
C6 C8 1.527010
C7 C13 1.392259
C7 C12 1.397816
C8 H32 1.091559
C8 H30 1.091067
C8 H31 1.091383
C9 H35 1.090741
C9 H33 1.091863
C9 H34 1.091542
C10 H37 1.090902
C10 H38 1.091935
C10 H36 1.091473
C11 C23 1.525280
C11 C21 1.535878
C11 C20 1.510586
C11 C22 1.531586
C12 H39 1.082816
C12 C17 1.382460
C13 C18 1.388412
C13 H40 1.081090
C14 C18 1.389437
C14 C17 1.394461
C14 C19 1.477836
C15 C16 1.455296
C15 C24 1.382309
C16 C19 1.343063
C17 H41 1.083522
C18 H42 1.081532
C19 C29 1.424037
C21 H44 1.091075
C21 H45 1.090253
C21 H43 1.090716
C22 H46 1.091307
C22 H47 1.089535
C22 H48 1.090517
C23 H51 1.090851
C23 H50 1.090295
C23 H49 1.089821
C24 C25 1.405703
C24 C26 1.488887
C25 C28 1.486428
C26 H53 1.091791
C26 H54 1.090897
C26 H52 1.088760
C27 H55 1.085086
C27 H57 1.088285
C27 H56 1.087389
C28 H60 1.090996
C28 H58 1.088675
C28 H59 1.091550

Solvation input

CPCM Dielectric -0.03591670Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1248.03490902 Eh
Nuclear Repulsion 2847.86087757 Eh
Electronic Energy -4095.89578659 Eh
One Electron Energy -7354.83707453 Eh
Two Electron Energy 3258.94128794 Eh
Potential Energy -2490.43264067 Eh
Kinetic Energy 1242.39773164 Eh
Virial Ratio 2.00453734
Dispersion correction -0.034638428 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.71212 -22.58972 2.12240
y -15.76600 13.72393 -2.04207
z 12.37731 -10.16107 2.21624
μ [Debye] 9.36897

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03490902 Eh
Final Single Point Energy -1248.06954745
CPCM Dielectric -0.0359167 Eh
Nuclear Repulsion 2847.86087757 Eh
Dispersion correction -0.034638428 Eh

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