GENERAL INFO

Title: Chromafenozide_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344547
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 1.347393
O1 C16 1.423125
O2 C17 1.217708
O3 C18 1.217734
N4 N5 1.367770
N4 C17 1.364800
N4 C6 1.495313
N5 H45 1.009634
N5 C18 1.358842
C6 C11 1.529722
C6 C13 1.526366
C6 C12 1.529323
C7 C10 1.402779
C7 C8 1.506962
C7 C14 1.396964
C8 H31 1.095110
C8 C9 1.521282
C8 H30 1.091568
C9 H33 1.090913
C9 H32 1.093128
C9 C16 1.509159
C10 C15 1.398291
C10 C21 1.503864
C11 H34 1.090247
C11 H36 1.091339
C11 H35 1.087489
C12 H37 1.091408
C12 H39 1.090924
C12 H38 1.087687
C13 H40 1.090398
C13 H41 1.090902
C13 H42 1.090060
C14 C19 1.393578
C15 C20 1.395947
C15 C18 1.489834
C16 H44 1.096028
C16 H43 1.089625
C17 C22 1.500139
C19 H46 1.082760
C19 C20 1.375465
C20 H47 1.082473
C21 H49 1.093086
C21 H50 1.087266
C21 H48 1.089899
C22 C23 1.386405
C22 C24 1.393717
C23 H51 1.084183
C23 C25 1.394865
C24 C26 1.387420
C24 H52 1.084621
C25 C28 1.499451
C25 C27 1.388141
C26 C29 1.499685
C26 C27 1.395231
C27 H53 1.085094
C28 H54 1.091516
C28 H56 1.091418
C28 H55 1.089374
C29 H58 1.092329
C29 H57 1.090531
C29 H59 1.089525

Solvation input

CPCM Dielectric -0.04487314Eh

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 -1267.96141209 Eh
Nuclear Repulsion 2929.60417384 Eh
Electronic Energy -4197.56558593 Eh
One Electron Energy -7549.41919524 Eh
Two Electron Energy 3351.85360931 Eh
Potential Energy -2530.19566987 Eh
Kinetic Energy 1262.23425778 Eh
Virial Ratio 2.00453731
Dispersion correction -0.035666773 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.47053 2.78265 3.25318
y 11.35906 -9.37537 1.98369
z -8.97338 6.53564 -2.43773
μ [Debye] 11.49745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.96141209 Eh
Final Single Point Energy -1267.99707886
CPCM Dielectric -0.04487314 Eh
Nuclear Repulsion 2929.60417384 Eh
Dispersion correction -0.035666773 Eh

Report data Creative Commons License
This HTML file Creative Commons License