GENERAL INFO

Title: Cyenopyrafen_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347734
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 1.366754
O1 C20 1.365913
O2 C20 1.197276
N3 C27 1.445144
N3 N4 1.323168
N3 C15 1.357632
N4 C25 1.322788
N5 C29 1.154879
C6 C7 1.523283
C6 C10 1.533152
C6 C9 1.527386
C6 C8 1.534378
C7 C12 1.393212
C7 C13 1.397411
C8 H30 1.091896
C8 H32 1.091985
C8 H31 1.090956
C9 H35 1.091594
C9 H33 1.091066
C9 H34 1.091395
C10 H37 1.091380
C10 H38 1.091845
C10 H36 1.090728
C11 C20 1.514423
C11 C21 1.535371
C11 C23 1.526138
C11 C22 1.530521
C12 H39 1.081022
C12 C17 1.387428
C13 C18 1.383456
C13 H40 1.082949
C14 C18 1.393145
C14 C17 1.389329
C14 C19 1.476118
C15 C16 1.451692
C15 C24 1.385772
C16 C19 1.348814
C17 H41 1.083373
C18 H42 1.082567
C19 C29 1.421506
C21 H45 1.090683
C21 H44 1.089930
C21 H43 1.091018
C22 H48 1.090591
C22 H47 1.090615
C22 H46 1.089298
C23 H50 1.091243
C23 H51 1.089950
C23 H49 1.090152
C24 C26 1.486470
C24 C25 1.406664
C25 C28 1.486347
C26 H54 1.092113
C26 H52 1.089736
C26 H53 1.090658
C27 H57 1.089060
C27 H55 1.085647
C27 H56 1.086936
C28 H59 1.091293
C28 H60 1.088739
C28 H58 1.091285

Solvation input

CPCM Dielectric -0.03711320Eh

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 -1248.03473204 Eh
Nuclear Repulsion 2876.03378003 Eh
Electronic Energy -4124.06851207 Eh
One Electron Energy -7411.20018493 Eh
Two Electron Energy 3287.13167286 Eh
Potential Energy -2490.40531308 Eh
Kinetic Energy 1242.37058104 Eh
Virial Ratio 2.00455915
Dispersion correction -0.036015408 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.56671 -24.78450 1.78222
y -13.61831 11.29621 -2.32210
z 11.10511 -9.03487 2.07024
μ [Debye] 9.11310

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03473204 Eh
Final Single Point Energy -1248.07074745
CPCM Dielectric -0.0371132 Eh
Nuclear Repulsion 2876.03378003 Eh
Dispersion correction -0.036015408 Eh

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