GENERAL INFO

Title: Cyenopyrafen_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347739
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 1.368763
O1 C20 1.352753
O2 C20 1.201247
N3 C27 1.445330
N3 N4 1.324088
N3 C15 1.356538
N4 C25 1.323195
N5 C29 1.154530
C6 C7 1.523423
C6 C8 1.533599
C6 C10 1.527234
C6 C9 1.533485
C7 C13 1.392599
C7 C12 1.398004
C8 H30 1.091553
C8 H32 1.091903
C8 H31 1.090729
C9 H35 1.090819
C9 H34 1.091915
C9 H33 1.091489
C10 H38 1.091051
C10 H36 1.091531
C10 H37 1.091465
C11 C22 1.533039
C11 C20 1.514425
C11 C21 1.526064
C11 C23 1.533725
C12 C17 1.382683
C12 H39 1.082911
C13 H40 1.081003
C13 C18 1.388089
C14 C18 1.389776
C14 C17 1.394755
C14 C19 1.477492
C15 C16 1.450452
C15 C24 1.383759
C16 C19 1.346325
C17 H41 1.082425
C18 H42 1.083395
C19 C29 1.423057
C21 H45 1.090576
C21 H44 1.090653
C21 H43 1.090738
C22 H46 1.090496
C22 H47 1.089687
C22 H48 1.091645
C23 H49 1.089777
C23 H50 1.091789
C23 H51 1.090499
C24 C25 1.406214
C24 C26 1.486186
C25 C28 1.486209
C26 H54 1.091933
C26 H52 1.089926
C26 H53 1.090843
C27 H57 1.089994
C27 H56 1.087029
C27 H55 1.085742
C28 H60 1.091167
C28 H58 1.091369
C28 H59 1.088698

Solvation input

CPCM Dielectric -0.03866260Eh

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 -1248.03639386 Eh
Nuclear Repulsion 2847.61833389 Eh
Electronic Energy -4095.65472775 Eh
One Electron Energy -7354.22360077 Eh
Two Electron Energy 3258.56887302 Eh
Potential Energy -2490.41609353 Eh
Kinetic Energy 1242.37969967 Eh
Virial Ratio 2.00455311
Dispersion correction -0.034747729 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.82359 -24.32543 2.49815
y -14.67240 12.19860 -2.47380
z 5.09055 -5.32451 -0.23396
μ [Debye] 8.95608

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03639386 Eh
Final Single Point Energy -1248.07114158
CPCM Dielectric -0.0386626 Eh
Nuclear Repulsion 2847.61833389 Eh
Dispersion correction -0.034747729 Eh

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