GENERAL INFO

Title: Chromafenozide_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344554
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 1.423252
O1 C14 1.347561
O2 C17 1.217855
O3 C18 1.217841
N4 N5 1.365644
N4 C17 1.363779
N4 C6 1.496101
N5 H45 1.009295
N5 C18 1.358165
C6 C11 1.529000
C6 C13 1.526922
C6 C12 1.528625
C7 C8 1.507173
C7 C14 1.398039
C7 C10 1.402136
C8 C9 1.521197
C8 H30 1.091510
C8 H31 1.094795
C9 H32 1.093022
C9 C16 1.508723
C9 H33 1.090782
C10 C15 1.400247
C10 C21 1.502782
C11 H36 1.091251
C11 H35 1.087611
C11 H34 1.090162
C12 H39 1.091518
C12 H38 1.090949
C12 H37 1.087345
C13 H42 1.090333
C13 H40 1.090960
C13 H41 1.090203
C14 C19 1.392451
C15 C20 1.395530
C15 C18 1.487922
C16 H43 1.089508
C16 H44 1.096214
C17 C22 1.497824
C19 C20 1.376572
C19 H46 1.082769
C20 H47 1.083245
C21 H50 1.092735
C21 H48 1.085518
C21 H49 1.089375
C22 C23 1.391300
C22 C24 1.387973
C23 H51 1.084573
C23 C25 1.389390
C24 C26 1.392442
C24 H52 1.084172
C25 C28 1.500062
C25 C27 1.393740
C26 C29 1.499093
C26 C27 1.390338
C27 H53 1.084779
C28 H55 1.090254
C28 H54 1.092342
C28 H56 1.089557
C29 H59 1.092011
C29 H58 1.091110
C29 H57 1.089357

Solvation input

CPCM Dielectric -0.04252455Eh

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 -1267.96362665 Eh
Nuclear Repulsion 2914.51947382 Eh
Electronic Energy -4182.48310047 Eh
One Electron Energy -7519.28673896 Eh
Two Electron Energy 3336.80363849 Eh
Potential Energy -2530.21156657 Eh
Kinetic Energy 1262.24793993 Eh
Virial Ratio 2.00452818
Dispersion correction -0.035271359 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.79927 2.24924 3.04850
y -2.94987 3.17796 0.22809
z -1.20154 -0.63293 -1.83447
μ [Debye] 9.06203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.96362665 Eh
Final Single Point Energy -1267.99889801
CPCM Dielectric -0.04252455 Eh
Nuclear Repulsion 2914.51947382 Eh
Dispersion correction -0.035271359 Eh

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