GENERAL INFO

Title: Chromafenozide_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344556
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 1.423291
O1 C14 1.347570
O2 C17 1.218749
O3 C18 1.217489
N4 C17 1.363567
N4 N5 1.365313
N4 C6 1.496812
N5 H45 1.009469
N5 C18 1.357891
C6 C12 1.527423
C6 C13 1.529743
C6 C11 1.529310
C7 C8 1.507319
C7 C14 1.397754
C7 C10 1.401956
C8 C9 1.521361
C8 H31 1.094885
C8 H30 1.091619
C9 H32 1.092984
C9 C16 1.509182
C9 H33 1.090806
C10 C15 1.400083
C10 C21 1.502116
C11 H34 1.091520
C11 H35 1.090890
C11 H36 1.087569
C12 H37 1.090326
C12 H38 1.090269
C12 H39 1.090894
C13 H42 1.087335
C13 H41 1.090569
C13 H40 1.091211
C14 C19 1.392625
C15 C20 1.395208
C15 C18 1.488966
C16 H43 1.089653
C16 H44 1.096246
C17 C22 1.498904
C19 C20 1.377143
C19 H46 1.082824
C20 H47 1.083242
C21 H50 1.089417
C21 H48 1.092768
C21 H49 1.085890
C22 C24 1.389379
C22 C23 1.391208
C23 H51 1.084009
C23 C25 1.389662
C24 H52 1.084093
C24 C26 1.391786
C25 C27 1.392867
C25 C28 1.499972
C26 C29 1.499591
C26 C27 1.390548
C27 H53 1.084810
C28 H56 1.092572
C28 H55 1.089615
C28 H54 1.090392
C29 H58 1.089451
C29 H59 1.090968
C29 H57 1.091934

Solvation input

CPCM Dielectric -0.04273874Eh

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 -1267.96320838 Eh
Nuclear Repulsion 2917.74239676 Eh
Electronic Energy -4185.70560514 Eh
One Electron Energy -7525.71286890 Eh
Two Electron Energy 3340.00726376 Eh
Potential Energy -2530.19893710 Eh
Kinetic Energy 1262.23572872 Eh
Virial Ratio 2.00453757
Dispersion correction -0.035613997 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.59623 2.47248 3.06871
y -3.19543 3.48311 0.28769
z -1.07568 -0.58629 -1.66197
μ [Debye] 8.90060

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.96320838 Eh
Final Single Point Energy -1267.99882238
CPCM Dielectric -0.04273874 Eh
Nuclear Repulsion 2917.74239676 Eh
Dispersion correction -0.035613997 Eh

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