GENERAL INFO

Title: Cyenopyrafen_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347747
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 1.370967
O1 C20 1.353905
O2 C20 1.200891
N3 C27 1.445047
N3 N4 1.323721
N3 C15 1.356461
N4 C25 1.323027
N5 C29 1.154438
C6 C7 1.523275
C6 C8 1.533429
C6 C10 1.527409
C6 C9 1.534288
C7 C13 1.392665
C7 C12 1.397817
C8 H30 1.091522
C8 H32 1.091748
C8 H31 1.090645
C9 H34 1.090923
C9 H33 1.092002
C9 H35 1.091762
C10 H37 1.091373
C10 H36 1.091562
C10 H38 1.091069
C11 C23 1.526076
C11 C20 1.514174
C11 C22 1.534468
C11 C21 1.532839
C12 C17 1.383194
C12 H39 1.082827
C13 C18 1.388448
C13 H40 1.081098
C14 C18 1.388844
C14 C17 1.393214
C14 C19 1.479886
C15 C16 1.449798
C15 C24 1.383954
C16 C19 1.343383
C17 H41 1.082104
C18 H42 1.083393
C19 C29 1.421276
C21 H44 1.092000
C21 H45 1.089364
C21 H43 1.090414
C22 H46 1.089985
C22 H48 1.091099
C22 H47 1.090525
C23 H49 1.091049
C23 H50 1.090573
C23 H51 1.090466
C24 C25 1.407126
C24 C26 1.486989
C25 C28 1.486341
C26 H53 1.090858
C26 H52 1.091676
C26 H54 1.090070
C27 H56 1.089520
C27 H57 1.087034
C27 H55 1.085788
C28 H60 1.091201
C28 H59 1.091402
C28 H58 1.088636

Solvation input

CPCM Dielectric -0.03777652Eh

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 -1248.03432376 Eh
Nuclear Repulsion 2877.52235643 Eh
Electronic Energy -4125.55668020 Eh
One Electron Energy -7414.21281524 Eh
Two Electron Energy 3288.65613504 Eh
Potential Energy -2490.42696396 Eh
Kinetic Energy 1242.39264020 Eh
Virial Ratio 2.00454098
Dispersion correction -0.036016614 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.33589 -25.25128 2.08461
y -16.99061 14.33627 -2.65434
z -3.00697 3.81988 0.81291
μ [Debye] 8.82408

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03432376 Eh
Final Single Point Energy -1248.07034038
CPCM Dielectric -0.03777652 Eh
Nuclear Repulsion 2877.52235643 Eh
Dispersion correction -0.036016614 Eh

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