GENERAL INFO

Title: Chromafenozide_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344555
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 1.423341
O1 C14 1.348151
O2 C17 1.216833
O3 C18 1.218482
N4 N5 1.365739
N4 C17 1.360445
N4 C6 1.496314
N5 H45 1.010957
N5 C18 1.357006
C6 C11 1.526706
C6 C13 1.528992
C6 C12 1.529142
C7 C8 1.506711
C7 C10 1.402955
C7 C14 1.398377
C8 H30 1.091605
C8 H31 1.095011
C8 C9 1.521409
C9 C16 1.508457
C9 H33 1.090951
C9 H32 1.093082
C10 C15 1.399376
C10 C21 1.501678
C11 H36 1.090363
C11 H35 1.090384
C11 H34 1.090413
C12 H37 1.090463
C12 H38 1.091155
C12 H39 1.087189
C13 H41 1.091652
C13 H42 1.091095
C13 H40 1.088000
C14 C19 1.392517
C15 C18 1.488198
C15 C20 1.395770
C16 H43 1.089488
C16 H44 1.096301
C17 C22 1.500532
C19 C20 1.376866
C19 H46 1.082785
C20 H47 1.083389
C21 H49 1.091990
C21 H48 1.085203
C21 H50 1.091392
C22 C24 1.388703
C22 C23 1.389038
C23 C25 1.391403
C23 H51 1.083621
C24 H52 1.084623
C24 C26 1.392519
C25 C28 1.499396
C25 C27 1.392639
C26 C29 1.499718
C26 C27 1.391659
C27 H53 1.085237
C28 H55 1.089543
C28 H56 1.092305
C28 H54 1.090295
C29 H59 1.092409
C29 H58 1.090070
C29 H57 1.089953

Solvation input

CPCM Dielectric -0.04109896Eh

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 -1267.96335444 Eh
Nuclear Repulsion 2892.07261451 Eh
Electronic Energy -4160.03596894 Eh
One Electron Energy -7474.49731843 Eh
Two Electron Energy 3314.46134948 Eh
Potential Energy -2530.19147499 Eh
Kinetic Energy 1262.22812055 Eh
Virial Ratio 2.00454374
Dispersion correction -0.034637803 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.16780 1.92455 3.09235
y 9.52145 -7.78876 1.73269
z 1.75666 -2.95335 -1.19669
μ [Debye] 9.50948

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.96335444 Eh
Final Single Point Energy -1267.99799224
CPCM Dielectric -0.04109896 Eh
Nuclear Repulsion 2892.07261451 Eh
Dispersion correction -0.034637803 Eh

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