GENERAL INFO

Title: Chromafenozide_CONF28_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344534
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 1.425718
O1 C14 1.351595
O2 C17 1.221396
O3 C18 1.221844
N4 N5 1.366582
N4 C17 1.361643
N4 C6 1.497770
N5 H45 1.010114
N5 C18 1.353241
C6 C11 1.528609
C6 C13 1.526718
C6 C12 1.528351
C7 C8 1.506389
C7 C14 1.397404
C7 C10 1.401558
C8 C9 1.520627
C8 H31 1.094659
C8 H30 1.091379
C9 H32 1.092727
C9 C16 1.508254
C9 H33 1.090468
C10 C15 1.399545
C10 C21 1.501949
C11 H34 1.090964
C11 H36 1.087575
C11 H35 1.089977
C12 H38 1.090834
C12 H37 1.090566
C12 H39 1.086851
C13 H40 1.089949
C13 H41 1.090726
C13 H42 1.089773
C14 C19 1.392570
C15 C20 1.395140
C15 C18 1.486990
C16 H43 1.088921
C16 H44 1.095452
C17 C22 1.496245
C19 C20 1.377243
C19 H46 1.082467
C20 H47 1.083183
C21 H49 1.089610
C21 H50 1.092333
C21 H48 1.085298
C22 C23 1.392275
C22 C24 1.387961
C23 H51 1.084021
C23 C25 1.388627
C24 C26 1.392935
C24 H52 1.083927
C25 C27 1.394536
C25 C28 1.499478
C26 C27 1.389454
C26 C29 1.498729
C27 H53 1.084766
C28 H54 1.089437
C28 H55 1.091856
C28 H56 1.089733
C29 H57 1.090262
C29 H58 1.092278
C29 H59 1.089123

Solvation input

CPCM Dielectric -0.05469997Eh

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 -1267.95235196 Eh
Nuclear Repulsion 2915.18942372 Eh
Electronic Energy -4183.14177568 Eh
One Electron Energy -7520.80635048 Eh
Two Electron Energy 3337.66457480 Eh
Potential Energy -2530.20749492 Eh
Kinetic Energy 1262.25514297 Eh
Virial Ratio 2.00451352
Dispersion correction -0.035450465 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.72963 2.43145 3.16108
y -3.22863 3.36290 0.13427
z -1.60065 -0.60913 -2.20978
μ [Debye] 9.80936

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.95235196 Eh
Final Single Point Energy -1267.98780242
CPCM Dielectric -0.05469997 Eh
Nuclear Repulsion 2915.18942372 Eh
Dispersion correction -0.035450465 Eh

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