GENERAL INFO

Title: Chromafenozide_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344552
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 1.347162
O1 C16 1.423453
O2 C17 1.216963
O3 C18 1.218552
N4 N5 1.365589
N4 C17 1.360097
N4 C6 1.496101
N5 H45 1.010973
N5 C18 1.357082
C6 C12 1.526628
C6 C11 1.529173
C6 C13 1.529393
C7 C8 1.507190
C7 C10 1.401207
C7 C14 1.399064
C8 H31 1.091576
C8 H30 1.095069
C8 C9 1.521214
C9 C16 1.508500
C9 H32 1.091167
C9 H33 1.093412
C10 C15 1.399543
C10 C21 1.502666
C11 H34 1.091837
C11 H35 1.091223
C11 H36 1.087813
C12 H38 1.090368
C12 H39 1.090381
C12 H37 1.090445
C13 H40 1.090489
C13 H42 1.091259
C13 H41 1.087286
C14 C19 1.392543
C15 C18 1.486339
C15 C20 1.395124
C16 H43 1.096346
C16 H44 1.089620
C17 C22 1.500414
C19 C20 1.376817
C19 H46 1.082787
C20 H47 1.083308
C21 H49 1.088798
C21 H50 1.086576
C21 H48 1.091805
C22 C23 1.392704
C22 C24 1.384768
C23 H51 1.084412
C23 C25 1.388690
C24 C26 1.395291
C24 H52 1.084023
C25 C28 1.499803
C25 C27 1.395923
C26 C29 1.499154
C26 C27 1.388496
C27 H53 1.085210
C28 H54 1.089484
C28 H55 1.091521
C28 H56 1.091360
C29 H59 1.091128
C29 H57 1.089434
C29 H58 1.091759

Solvation input

CPCM Dielectric -0.04116660Eh

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 -1267.96383736 Eh
Nuclear Repulsion 2893.78948293 Eh
Electronic Energy -4161.75332029 Eh
One Electron Energy -7477.96727133 Eh
Two Electron Energy 3316.21395103 Eh
Potential Energy -2530.20044849 Eh
Kinetic Energy 1262.23661113 Eh
Virial Ratio 2.00453736
Dispersion correction -0.034671331 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.17157 1.86156 3.03313
y 9.10717 -7.29004 1.81713
z 2.02877 -3.41683 -1.38806
μ [Debye] 9.65500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.96383736 Eh
Final Single Point Energy -1267.99850869
CPCM Dielectric -0.0411666 Eh
Nuclear Repulsion 2893.78948293 Eh
Dispersion correction -0.034671331 Eh

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