GENERAL INFO

Title: Cyenopyrafen_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347724
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 1.366099
O1 C20 1.355954
O2 C20 1.200421
N3 C27 1.443945
N3 N4 1.323691
N3 C15 1.356443
N4 C25 1.323584
N5 C29 1.154694
C6 C7 1.523170
C6 C10 1.533814
C6 C9 1.527280
C6 C8 1.533669
C7 C12 1.392272
C7 C13 1.397442
C8 H32 1.091000
C8 H31 1.091885
C8 H30 1.091479
C9 H35 1.091538
C9 H33 1.091032
C9 H34 1.091420
C10 H37 1.091509
C10 H38 1.091882
C10 H36 1.090633
C11 C21 1.525552
C11 C20 1.510630
C11 C22 1.536077
C11 C23 1.531626
C12 C17 1.386952
C12 H39 1.080992
C13 H40 1.082874
C13 C18 1.383625
C14 C17 1.391691
C14 C18 1.395210
C14 C19 1.476708
C15 C16 1.457659
C15 C24 1.381942
C16 C19 1.344794
C17 H41 1.083448
C18 H42 1.080663
C19 C29 1.425962
C21 H45 1.090695
C21 H44 1.090170
C21 H43 1.090006
C22 H48 1.089826
C22 H47 1.090688
C22 H46 1.091052
C23 H51 1.089522
C23 H50 1.090504
C23 H49 1.091171
C24 C26 1.488625
C24 C25 1.406157
C25 C28 1.486501
C26 H52 1.088788
C26 H53 1.091695
C26 H54 1.090948
C27 H56 1.085035
C27 H55 1.088249
C27 H57 1.087495
C28 H58 1.088677
C28 H59 1.091537
C28 H60 1.091122

Solvation input

CPCM Dielectric -0.03637416Eh

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 -1248.03524681 Eh
Nuclear Repulsion 2837.39056554 Eh
Electronic Energy -4085.42581235 Eh
One Electron Energy -7333.88283358 Eh
Two Electron Energy 3248.45702124 Eh
Potential Energy -2490.42177060 Eh
Kinetic Energy 1242.38652379 Eh
Virial Ratio 2.00454667
Dispersion correction -0.034377068 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.36202 -22.05983 2.30219
y -15.23849 13.12469 -2.11380
z 11.91038 -9.77831 2.13208
μ [Debye] 9.61660

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03524681 Eh
Final Single Point Energy -1248.06962388
CPCM Dielectric -0.03637416 Eh
Nuclear Repulsion 2837.39056554 Eh
Dispersion correction -0.034377068 Eh

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