GENERAL INFO

Title: Chromafenozide_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344564
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H30N2O3
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 1.423184
O1 C14 1.347333
O2 C17 1.218290
O3 C18 1.217662
N4 N5 1.365287
N4 C17 1.363339
N4 C6 1.496639
N5 H45 1.009265
N5 C18 1.358783
C6 C12 1.529741
C6 C11 1.527066
C6 C13 1.529017
C7 C8 1.506396
C7 C10 1.403484
C7 C14 1.396854
C8 H30 1.094929
C8 C9 1.521037
C8 H31 1.091387
C9 C16 1.508974
C9 H32 1.090856
C9 H33 1.093080
C10 C15 1.400459
C10 C21 1.501832
C11 H35 1.090402
C11 H36 1.090765
C11 H34 1.090391
C12 H38 1.091238
C12 H39 1.087526
C12 H37 1.090326
C13 H42 1.091527
C13 H40 1.091048
C13 H41 1.087737
C14 C19 1.392774
C15 C20 1.396800
C15 C18 1.489767
C16 H43 1.095912
C16 H44 1.089578
C17 C22 1.500226
C19 H46 1.082797
C19 C20 1.376122
C20 H47 1.083236
C21 H48 1.091576
C21 H50 1.083755
C21 H49 1.091928
C22 C23 1.388709
C22 C24 1.391888
C23 H51 1.084218
C23 C25 1.392170
C24 C26 1.389567
C24 H52 1.084514
C25 C28 1.498999
C25 C27 1.390012
C26 C29 1.500244
C26 C27 1.393134
C27 H53 1.084874
C28 H55 1.092236
C28 H54 1.091055
C28 H56 1.089490
C29 H58 1.092447
C29 H57 1.089693
C29 H59 1.090297

Solvation input

CPCM Dielectric -0.04212944Eh

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 -1267.96232727 Eh
Nuclear Repulsion 2925.03051050 Eh
Electronic Energy -4192.99283777 Eh
One Electron Energy -7540.23294793 Eh
Two Electron Energy 3347.24011016 Eh
Potential Energy -2530.19867616 Eh
Kinetic Energy 1262.23634889 Eh
Virial Ratio 2.00453638
Dispersion correction -0.035886684 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.83102 2.28882 3.11984
y -3.27022 3.48838 0.21816
z -0.91664 -0.64922 -1.56586
μ [Debye] 8.89009

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.96232727 Eh
Final Single Point Energy -1267.99821395
CPCM Dielectric -0.04212944 Eh
Nuclear Repulsion 2925.0305105 Eh
Dispersion correction -0.035886684 Eh

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