GENERAL INFO

Title: Chromafenozide_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344536
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 1.425184
O1 C14 1.352201
O2 C17 1.221674
O3 C18 1.221288
N4 C17 1.361744
N4 N5 1.365884
N4 C6 1.497946
N5 H45 1.009853
N5 C18 1.354550
C6 C11 1.527287
C6 C12 1.529423
C6 C13 1.528424
C7 C8 1.506741
C7 C14 1.397117
C7 C10 1.402270
C8 C9 1.521095
C8 H30 1.091512
C8 H31 1.094414
C9 H32 1.092653
C9 C16 1.508995
C9 H33 1.090366
C10 C15 1.400192
C10 C21 1.502498
C11 H35 1.090039
C11 H34 1.090168
C11 H36 1.090539
C12 H38 1.087191
C12 H39 1.090173
C12 H37 1.090753
C13 H41 1.090860
C13 H42 1.090475
C13 H40 1.087540
C14 C19 1.392232
C15 C20 1.395756
C15 C18 1.487464
C16 H43 1.089055
C16 H44 1.095620
C17 C22 1.497754
C19 C20 1.376830
C19 H46 1.082498
C20 H47 1.083125
C21 H49 1.092487
C21 H50 1.085039
C21 H48 1.089415
C22 C24 1.389028
C22 C23 1.391552
C23 C25 1.389286
C23 H51 1.084038
C24 H52 1.084006
C24 C26 1.392645
C25 C28 1.499630
C25 C27 1.393339
C26 C29 1.499022
C26 C27 1.390209
C27 H53 1.084622
C28 H56 1.092099
C28 H55 1.089194
C28 H54 1.089797
C29 H57 1.092077
C29 H59 1.090349
C29 H58 1.089097

Solvation input

CPCM Dielectric -0.05436412Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1267.95160785 Eh
Nuclear Repulsion 2925.06860222 Eh
Electronic Energy -4193.02021007 Eh
One Electron Energy -7540.43371360 Eh
Two Electron Energy 3347.41350353 Eh
Potential Energy -2530.19416831 Eh
Kinetic Energy 1262.24256047 Eh
Virial Ratio 2.00452294
Dispersion correction -0.035881609 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.89305 2.36346 3.25651
y -2.97787 3.30491 0.32704
z -1.04885 -0.90269 -1.95155
μ [Debye] 9.68567

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.95160785 Eh
Final Single Point Energy -1267.98748945
CPCM Dielectric -0.05436412 Eh
Nuclear Repulsion 2925.06860222 Eh
Dispersion correction -0.035881609 Eh

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