GENERAL INFO

Title: Chromafenozide_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344545
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 1.347312
O1 C16 1.423328
O2 C17 1.217818
O3 C18 1.218216
N4 N5 1.366745
N4 C17 1.358673
N4 C6 1.499457
N5 H45 1.010432
N5 C18 1.358189
C6 C12 1.528910
C6 C11 1.527685
C6 C13 1.530119
C7 C14 1.396249
C7 C10 1.403190
C7 C8 1.506550
C8 H30 1.095173
C8 H31 1.091498
C8 C9 1.521577
C9 H33 1.093029
C9 C16 1.509356
C9 H32 1.091094
C10 C21 1.503036
C10 C15 1.399232
C11 H36 1.090139
C11 H34 1.090370
C11 H35 1.090058
C12 H37 1.090248
C12 H38 1.091090
C12 H39 1.087479
C13 H41 1.091511
C13 H42 1.090901
C13 H40 1.087274
C14 C19 1.393736
C15 C20 1.396438
C15 C18 1.491046
C16 H43 1.095980
C16 H44 1.089619
C17 C22 1.498681
C19 C20 1.375193
C19 H46 1.082783
C20 H47 1.082485
C21 H50 1.089998
C21 H49 1.092972
C21 H48 1.085285
C22 C24 1.385776
C22 C23 1.391662
C23 H51 1.084292
C23 C25 1.389375
C24 C26 1.394250
C24 H52 1.083630
C25 C27 1.394629
C25 C28 1.499814
C26 C27 1.389478
C26 C29 1.499464
C27 H53 1.085157
C28 H56 1.091982
C28 H55 1.089522
C28 H54 1.090891
C29 H58 1.089581
C29 H57 1.090678
C29 H59 1.092032

Solvation input

CPCM Dielectric -0.04205169Eh

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 -1267.96239795 Eh
Nuclear Repulsion 2890.69782064 Eh
Electronic Energy -4158.66021859 Eh
One Electron Energy -7471.31247038 Eh
Two Electron Energy 3312.65225179 Eh
Potential Energy -2530.19284840 Eh
Kinetic Energy 1262.23045044 Eh
Virial Ratio 2.00454113
Dispersion correction -0.035011101 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.33873 2.80455 3.14328
y -4.30418 3.91580 -0.38838
z -9.66256 7.12121 -2.54135
μ [Debye] 10.32154

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.96239795 Eh
Final Single Point Energy -1267.99740905
CPCM Dielectric -0.04205169 Eh
Nuclear Repulsion 2890.69782064 Eh
Dispersion correction -0.035011101 Eh

Report data Creative Commons License
This HTML file Creative Commons License