GENERAL INFO
| Title: | Chromafenozide_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344553 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H30N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C16 | 1.423532 |
| O1 | C14 | 1.348048 |
| O2 | C17 | 1.218219 |
| O3 | C18 | 1.217569 |
| N4 | C17 | 1.363425 |
| N4 | N5 | 1.365916 |
| N4 | C6 | 1.496687 |
| N5 | H45 | 1.009364 |
| N5 | C18 | 1.358871 |
| C6 | C11 | 1.527339 |
| C6 | C12 | 1.529970 |
| C6 | C13 | 1.529079 |
| C7 | C8 | 1.507423 |
| C7 | C14 | 1.397656 |
| C7 | C10 | 1.402683 |
| C8 | C9 | 1.521851 |
| C8 | H30 | 1.091643 |
| C8 | H31 | 1.094768 |
| C9 | H32 | 1.092769 |
| C9 | C16 | 1.508979 |
| C9 | H33 | 1.090853 |
| C10 | C15 | 1.400892 |
| C10 | C21 | 1.502842 |
| C11 | H35 | 1.090461 |
| C11 | H34 | 1.090275 |
| C11 | H36 | 1.090798 |
| C12 | H38 | 1.087340 |
| C12 | H39 | 1.090428 |
| C12 | H37 | 1.091302 |
| C13 | H40 | 1.091507 |
| C13 | H41 | 1.090910 |
| C13 | H42 | 1.087802 |
| C14 | C19 | 1.392279 |
| C15 | C20 | 1.395803 |
| C15 | C18 | 1.488957 |
| C16 | H43 | 1.089611 |
| C16 | H44 | 1.096162 |
| C17 | C22 | 1.498744 |
| C19 | C20 | 1.376820 |
| C19 | H46 | 1.082816 |
| C20 | H47 | 1.083190 |
| C21 | H49 | 1.092817 |
| C21 | H50 | 1.085242 |
| C21 | H48 | 1.089320 |
| C22 | C24 | 1.387983 |
| C22 | C23 | 1.391543 |
| C23 | C25 | 1.389260 |
| C23 | H51 | 1.084429 |
| C24 | H52 | 1.084192 |
| C24 | C26 | 1.392920 |
| C25 | C28 | 1.500201 |
| C25 | C27 | 1.393872 |
| C26 | C29 | 1.499478 |
| C26 | C27 | 1.390213 |
| C27 | H53 | 1.084870 |
| C28 | H54 | 1.090126 |
| C28 | H56 | 1.092638 |
| C28 | H55 | 1.089689 |
| C29 | H59 | 1.091992 |
| C29 | H58 | 1.091173 |
| C29 | H57 | 1.089423 |
Solvation input
| CPCM Dielectric | -0.04262862Eh |
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 | -1267.96316368 | Eh |
| Nuclear Repulsion | 2920.66998577 | Eh |
| Electronic Energy | -4188.63314945 | Eh |
| One Electron Energy | -7531.55406217 | Eh |
| Two Electron Energy | 3342.92091272 | Eh |
| Potential Energy | -2530.19183246 | Eh |
| Kinetic Energy | 1262.22866878 | Eh |
| Virial Ratio | 2.00454315 | |
| Dispersion correction | -0.035564849 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.70935 | 2.34024 | 3.04959 |
| y | -2.97075 | 3.22710 | 0.25634 |
| z | -0.90003 | -0.81969 | -1.71972 |
| μ [Debye] | 8.92282 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.96316368 | Eh |
| Final Single Point Energy | -1267.99872853 | |
| CPCM Dielectric | -0.04262862 | Eh |
| Nuclear Repulsion | 2920.66998577 | Eh |
| Dispersion correction | -0.035564849 | Eh |
Report data
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