GENERAL INFO

Title: Chromafenozide_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344538
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 1.425629
O1 C14 1.352321
O2 C17 1.221931
O3 C18 1.221682
N4 N5 1.365750
N4 C17 1.361313
N4 C6 1.497632
N5 C18 1.352090
N5 H45 1.010039
C6 C12 1.529388
C6 C11 1.527565
C6 C13 1.528903
C7 C8 1.506492
C7 C14 1.397525
C7 C10 1.401332
C8 C9 1.520844
C8 H30 1.091299
C8 H31 1.094303
C9 H32 1.092172
C9 C16 1.509445
C9 H33 1.089961
C10 C15 1.398468
C10 C21 1.501924
C11 H35 1.090049
C11 H36 1.091040
C11 H34 1.090097
C12 H37 1.090551
C12 H38 1.087774
C12 H39 1.090144
C13 H40 1.091121
C13 H41 1.089949
C13 H42 1.086790
C14 C19 1.391965
C15 C18 1.487012
C15 C20 1.394168
C16 H43 1.089150
C16 H44 1.095681
C17 C22 1.496239
C19 C20 1.377735
C19 H46 1.082292
C20 H47 1.082806
C21 H49 1.091868
C21 H50 1.085933
C21 H48 1.089082
C22 C23 1.391032
C22 C24 1.389424
C23 H51 1.083963
C23 C25 1.389784
C24 C26 1.391688
C24 H52 1.083947
C25 C28 1.499683
C25 C27 1.393093
C26 C29 1.499322
C26 C27 1.391083
C27 H53 1.084586
C28 H54 1.091961
C28 H56 1.089116
C28 H55 1.089810
C29 H59 1.091698
C29 H58 1.090604
C29 H57 1.088981

Solvation input

CPCM Dielectric -0.05507400Eh

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 -1267.95260909 Eh
Nuclear Repulsion 2907.84701069 Eh
Electronic Energy -4175.79961978 Eh
One Electron Energy -7506.09813853 Eh
Two Electron Energy 3330.29851875 Eh
Potential Energy -2530.20571385 Eh
Kinetic Energy 1262.25310477 Eh
Virial Ratio 2.00451534
Dispersion correction -0.035239185 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.62267 2.55561 3.17828
y -3.45038 3.68279 0.23242
z -2.29514 0.08128 -2.21386
μ [Debye] 9.86291

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.95260909 Eh
Final Single Point Energy -1267.98784827
CPCM Dielectric -0.055074 Eh
Nuclear Repulsion 2907.84701069 Eh
Dispersion correction -0.035239185 Eh

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