GENERAL INFO

Title: Cyenopyrafen_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347772
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 C20 1.357762
O1 C16 1.364461
O2 C20 1.198376
N3 C27 1.443045
N3 N4 1.322424
N3 C15 1.355253
N4 C25 1.322941
N5 C29 1.152762
C6 C7 1.524086
C6 C8 1.534098
C6 C9 1.533800
C6 C10 1.527899
C7 C12 1.397640
C7 C13 1.392907
C8 H32 1.091267
C8 H31 1.091878
C8 H30 1.092366
C9 H35 1.091726
C9 H34 1.090828
C9 H33 1.092099
C10 H36 1.091304
C10 H37 1.091585
C10 H38 1.091900
C11 C21 1.534524
C11 C20 1.512736
C11 C22 1.525124
C11 C23 1.533194
C12 C17 1.382718
C12 H39 1.082904
C13 H40 1.081215
C13 C18 1.387818
C14 C17 1.394065
C14 C18 1.389972
C14 C19 1.476496
C15 C16 1.457580
C15 C24 1.382630
C16 C19 1.345015
C17 H41 1.083574
C18 H42 1.082724
C19 C29 1.424803
C21 H45 1.091081
C21 H43 1.089877
C21 H44 1.091460
C22 H46 1.090704
C22 H48 1.090739
C22 H47 1.090525
C23 H51 1.091493
C23 H49 1.089695
C23 H50 1.091057
C24 C25 1.406788
C24 C26 1.488943
C25 C28 1.487379
C26 H52 1.089287
C26 H53 1.091862
C26 H54 1.091328
C27 H57 1.089696
C27 H55 1.086468
C27 H56 1.087373
C28 H59 1.091503
C28 H60 1.089186
C28 H58 1.091821

Solvation input

CPCM Dielectric -0.03077261Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1248.04863252 Eh
Nuclear Repulsion 2840.52674646 Eh
Electronic Energy -4088.57537898 Eh
One Electron Energy -7340.10750275 Eh
Two Electron Energy 3251.53212377 Eh
Potential Energy -2490.42478714 Eh
Kinetic Energy 1242.37615463 Eh
Virial Ratio 2.00456583
Dispersion correction -0.034690460 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.20885 -22.84780 2.36105
y -16.21134 14.01638 -2.19496
z 9.97856 -8.44671 1.53185
μ [Debye] 9.07210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04863252 Eh
Final Single Point Energy -1248.08332298
CPCM Dielectric -0.03077261 Eh
Nuclear Repulsion 2840.52674646 Eh
Dispersion correction -0.034690460 Eh

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