GENERAL INFO

Title: Cyenopyrafen_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347764
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 1.371436
O1 C20 1.360700
O2 C20 1.197511
N3 C27 1.443090
N3 N4 1.322683
N3 C15 1.355735
N4 C25 1.322135
N5 C29 1.152650
C6 C7 1.524240
C6 C10 1.533548
C6 C8 1.527821
C6 C9 1.534599
C7 C12 1.392896
C7 C13 1.397420
C8 H31 1.091831
C8 H30 1.091418
C8 H32 1.091613
C9 H35 1.092020
C9 H34 1.092273
C9 H33 1.091303
C10 H36 1.090876
C10 H38 1.091799
C10 H37 1.092081
C11 C21 1.525808
C11 C20 1.513216
C11 C23 1.533825
C11 C22 1.532986
C12 H39 1.081284
C12 C17 1.388351
C13 H40 1.082907
C13 C18 1.383264
C14 C17 1.388704
C14 C18 1.392078
C14 C19 1.480489
C15 C16 1.452678
C15 C24 1.383716
C16 C19 1.342066
C17 H41 1.083529
C18 H42 1.082516
C19 C29 1.423169
C21 H45 1.090770
C21 H43 1.090714
C21 H44 1.090503
C22 H48 1.091425
C22 H46 1.091241
C22 H47 1.089890
C23 H49 1.090984
C23 H51 1.091404
C23 H50 1.090062
C24 C25 1.408290
C24 C26 1.487043
C25 C28 1.487000
C26 H52 1.092147
C26 H53 1.089993
C26 H54 1.091214
C27 H55 1.090030
C27 H57 1.087967
C27 H56 1.086405
C28 H60 1.091774
C28 H59 1.091504
C28 H58 1.089180

Solvation input

CPCM Dielectric -0.03186511Eh

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 -1248.04705892 Eh
Nuclear Repulsion 2867.12405089 Eh
Electronic Energy -4115.17110981 Eh
One Electron Energy -7393.47054014 Eh
Two Electron Energy 3278.29943033 Eh
Potential Energy -2490.43404037 Eh
Kinetic Energy 1242.38698146 Eh
Virial Ratio 2.00455581
Dispersion correction -0.035487361 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.67848 -24.60448 2.07401
y -16.51016 13.92354 -2.58662
z 3.69812 -4.31553 -0.61740
μ [Debye] 8.57204

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.04705892 Eh
Final Single Point Energy -1248.08254628
CPCM Dielectric -0.03186511 Eh
Nuclear Repulsion 2867.12405089 Eh
Dispersion correction -0.035487361 Eh

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