GENERAL INFO

Title: Cyenopyrafen_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347737
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 1.364822
O1 C20 1.357221
O2 C20 1.200143
N3 C15 1.355881
N3 N4 1.324063
N3 C27 1.444172
N4 C25 1.323932
N5 C29 1.154395
C6 C7 1.523177
C6 C9 1.533648
C6 C10 1.533103
C6 C8 1.527373
C7 C13 1.397750
C7 C12 1.392837
C8 H30 1.091073
C8 H32 1.091425
C8 H31 1.091516
C9 H35 1.090898
C9 H33 1.091948
C9 H34 1.091486
C10 H36 1.091527
C10 H37 1.090749
C10 H38 1.091849
C11 C23 1.534415
C11 C22 1.533419
C11 C20 1.511556
C11 C21 1.525329
C12 H39 1.081086
C12 C17 1.387885
C13 C18 1.382498
C13 H40 1.082869
C14 C18 1.394665
C14 C17 1.390111
C14 C19 1.475941
C15 C16 1.455657
C15 C24 1.382026
C16 C19 1.345773
C17 H41 1.082436
C18 H42 1.083449
C19 C29 1.423781
C21 H45 1.090353
C21 H44 1.090434
C21 H43 1.090311
C22 H46 1.091108
C22 H48 1.089556
C22 H47 1.090658
C23 H50 1.090652
C23 H51 1.089467
C23 H49 1.091089
C24 C26 1.488706
C24 C25 1.405912
C25 C28 1.486595
C26 H53 1.091797
C26 H54 1.090896
C26 H52 1.088861
C27 H56 1.088950
C27 H55 1.086779
C27 H57 1.086065
C28 H59 1.088672
C28 H60 1.091452
C28 H58 1.091139

Solvation input

CPCM Dielectric -0.03683027Eh

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 -1248.03657535 Eh
Nuclear Repulsion 2842.75829154 Eh
Electronic Energy -4090.79486689 Eh
One Electron Energy -7344.53653992 Eh
Two Electron Energy 3253.74167303 Eh
Potential Energy -2490.42029858 Eh
Kinetic Energy 1242.38372323 Eh
Virial Ratio 2.00455000
Dispersion correction -0.034791290 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.51677 -23.02146 2.49531
y -14.32444 12.36427 -1.96018
z 13.29282 -11.21775 2.07507
μ [Debye] 9.63701

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03657535 Eh
Final Single Point Energy -1248.07136664
CPCM Dielectric -0.03683027 Eh
Nuclear Repulsion 2842.75829154 Eh
Dispersion correction -0.034791290 Eh

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