GENERAL INFO

Title: Chromafenozide_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344546
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 C14 1.347063
O1 C16 1.423682
O2 C17 1.217795
O3 C18 1.217920
N4 N5 1.365907
N4 C17 1.364696
N4 C6 1.496653
N5 H45 1.009291
N5 C18 1.358188
C6 C12 1.529580
C6 C11 1.526739
C6 C13 1.528420
C7 C8 1.506453
C7 C10 1.403273
C7 C14 1.397469
C8 C9 1.520368
C8 H30 1.095043
C8 H31 1.091095
C9 C16 1.508604
C9 H32 1.091118
C9 H33 1.093590
C10 C15 1.400506
C10 C21 1.501643
C11 H36 1.090411
C11 H34 1.090884
C11 H35 1.090216
C12 H38 1.091584
C12 H39 1.087457
C12 H37 1.090527
C13 H41 1.091324
C13 H42 1.090908
C13 H40 1.087408
C14 C19 1.392679
C15 C20 1.396417
C15 C18 1.489429
C16 H43 1.096237
C16 H44 1.089763
C17 C22 1.498687
C19 H46 1.082817
C19 C20 1.376274
C20 H47 1.083212
C21 H48 1.091195
C21 H50 1.083283
C21 H49 1.091856
C22 C23 1.391682
C22 C24 1.388437
C23 H51 1.084505
C23 C25 1.389080
C24 C26 1.392369
C24 H52 1.084040
C25 C28 1.499513
C25 C27 1.393493
C26 C29 1.498938
C26 C27 1.390154
C27 H53 1.084863
C28 H54 1.090164
C28 H56 1.092357
C28 H55 1.089526
C29 H58 1.092348
C29 H57 1.090853
C29 H59 1.089397

Solvation input

CPCM Dielectric -0.04223442Eh

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 -1267.96256797 Eh
Nuclear Repulsion 2923.16435158 Eh
Electronic Energy -4191.12691955 Eh
One Electron Energy -7536.51761304 Eh
Two Electron Energy 3345.39069349 Eh
Potential Energy -2530.20816043 Eh
Kinetic Energy 1262.24559246 Eh
Virial Ratio 2.00452921
Dispersion correction -0.035793138 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.89928 2.23978 3.13906
y -3.16297 3.39443 0.23147
z -1.52374 -0.12706 -1.65080
μ [Debye] 9.03410

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.96256797 Eh
Final Single Point Energy -1267.99836111
CPCM Dielectric -0.04223442 Eh
Nuclear Repulsion 2923.16435158 Eh
Dispersion correction -0.035793138 Eh

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