GENERAL INFO

Title: Chromafenozide_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344550
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 1.347227
O1 C16 1.423790
O2 C17 1.217657
O3 C18 1.217569
N4 N5 1.367267
N4 C17 1.365001
N4 C6 1.495682
N5 H45 1.009636
N5 C18 1.358914
C6 C13 1.526521
C6 C12 1.529012
C6 C11 1.529572
C7 C10 1.402217
C7 C8 1.506660
C7 C14 1.397308
C8 H31 1.095109
C8 C9 1.521123
C8 H30 1.091596
C9 H33 1.090976
C9 H32 1.093296
C9 C16 1.509118
C10 C15 1.398456
C10 C21 1.504145
C11 H34 1.090432
C11 H36 1.091346
C11 H35 1.087388
C12 H39 1.091411
C12 H38 1.091062
C12 H37 1.087865
C13 H42 1.090455
C13 H41 1.090226
C13 H40 1.090747
C14 C19 1.393700
C15 C20 1.395734
C15 C18 1.489305
C16 H44 1.096189
C16 H43 1.089738
C17 C22 1.500783
C19 H46 1.082760
C19 C20 1.375807
C20 H47 1.082445
C21 H49 1.093151
C21 H50 1.087391
C21 H48 1.089916
C22 C23 1.386480
C22 C24 1.393321
C23 H51 1.084181
C23 C25 1.394896
C24 C26 1.387239
C24 H52 1.084590
C25 C28 1.499497
C25 C27 1.388359
C26 C29 1.499325
C26 C27 1.395236
C27 H53 1.085042
C28 H55 1.091041
C28 H54 1.091762
C28 H56 1.089280
C29 H57 1.092438
C29 H59 1.090330
C29 H58 1.089628

Solvation input

CPCM Dielectric -0.04488292Eh

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 -1267.96064844 Eh
Nuclear Repulsion 2940.24067388 Eh
Electronic Energy -4208.20132232 Eh
One Electron Energy -7570.64305027 Eh
Two Electron Energy 3362.44172796 Eh
Potential Energy -2530.19919299 Eh
Kinetic Energy 1262.23854454 Eh
Virial Ratio 2.00453330
Dispersion correction -0.036190198 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.57400 2.69771 3.27171
y 11.35510 -9.37697 1.97814
z -8.83599 6.43329 -2.40270
μ [Debye] 11.47759

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.96064844 Eh
Final Single Point Energy -1267.99683864
CPCM Dielectric -0.04488292 Eh
Nuclear Repulsion 2940.24067388 Eh
Dispersion correction -0.036190198 Eh

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