GENERAL INFO

Title: Cyenopyrafen_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347730
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 1.356607
O1 C16 1.369739
O2 C20 1.200006
N3 C27 1.445182
N3 N4 1.323295
N3 C15 1.358241
N4 C25 1.323704
N5 C29 1.154133
C6 C7 1.522959
C6 C8 1.533468
C6 C10 1.527212
C6 C9 1.533875
C7 C13 1.392721
C7 C12 1.397523
C8 H32 1.091458
C8 H31 1.091872
C8 H30 1.090689
C9 H33 1.091680
C9 H34 1.091885
C9 H35 1.090886
C10 H38 1.091519
C10 H37 1.091028
C10 H36 1.091422
C11 C21 1.535903
C11 C20 1.512519
C11 C23 1.525353
C11 C22 1.531244
C12 H39 1.082896
C12 C17 1.383408
C13 H40 1.081053
C13 C18 1.387649
C14 C17 1.392784
C14 C18 1.389295
C14 C19 1.478227
C15 C24 1.382094
C15 C16 1.455463
C16 C19 1.342497
C17 H41 1.081943
C18 H42 1.083518
C19 C29 1.422974
C21 H45 1.090532
C21 H43 1.090656
C21 H44 1.091078
C22 H46 1.091109
C22 H48 1.090699
C22 H47 1.089480
C23 H50 1.089883
C23 H49 1.090941
C23 H51 1.090328
C24 C25 1.405597
C24 C26 1.488767
C25 C28 1.486261
C26 H53 1.088369
C26 H54 1.091634
C26 H52 1.090987
C27 H55 1.085629
C27 H57 1.088461
C27 H56 1.086925
C28 H58 1.091182
C28 H59 1.088689
C28 H60 1.091467

Solvation input

CPCM Dielectric -0.03567003Eh

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 -1248.03344461 Eh
Nuclear Repulsion 2864.05854662 Eh
Electronic Energy -4112.09199123 Eh
One Electron Energy -7387.30467152 Eh
Two Electron Energy 3275.21268028 Eh
Potential Energy -2490.42613366 Eh
Kinetic Energy 1242.39268905 Eh
Virial Ratio 2.00454024
Dispersion correction -0.035116904 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.95737 -23.08574 1.87164
y -18.01324 15.66979 -2.34345
z 11.09215 -9.01660 2.07556
μ [Debye] 9.27067

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03344461 Eh
Final Single Point Energy -1248.06856151
CPCM Dielectric -0.03567003 Eh
Nuclear Repulsion 2864.05854662 Eh
Dispersion correction -0.035116904 Eh

Report data Creative Commons License
This HTML file Creative Commons License