GENERAL INFO
| Title: | Chromafenozide_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344561 |
| 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 | 1.423593 |
| O1 | C14 | 1.347367 |
| O2 | C17 | 1.217006 |
| O3 | C18 | 1.218671 |
| N4 | N5 | 1.365754 |
| N4 | C17 | 1.359787 |
| N4 | C6 | 1.496535 |
| N5 | H45 | 1.009878 |
| N5 | C18 | 1.357216 |
| C6 | C11 | 1.529217 |
| C6 | C13 | 1.527074 |
| C6 | C12 | 1.529176 |
| C7 | C8 | 1.506920 |
| C7 | C10 | 1.402729 |
| C7 | C14 | 1.398318 |
| C8 | H30 | 1.091536 |
| C8 | H31 | 1.094944 |
| C8 | C9 | 1.521402 |
| C9 | C16 | 1.508643 |
| C9 | H33 | 1.090823 |
| C9 | H32 | 1.093100 |
| C10 | C15 | 1.399567 |
| C10 | C21 | 1.501771 |
| C11 | H34 | 1.090396 |
| C11 | H36 | 1.091109 |
| C11 | H35 | 1.087387 |
| C12 | H39 | 1.091515 |
| C12 | H38 | 1.091021 |
| C12 | H37 | 1.087982 |
| C13 | H40 | 1.090416 |
| C13 | H42 | 1.090354 |
| C13 | H41 | 1.090412 |
| C14 | C19 | 1.392496 |
| C15 | C18 | 1.487970 |
| C15 | C20 | 1.395942 |
| C16 | H43 | 1.089478 |
| C16 | H44 | 1.096069 |
| C17 | C22 | 1.500295 |
| C19 | H46 | 1.082759 |
| C19 | C20 | 1.376507 |
| C20 | H47 | 1.083323 |
| C21 | H50 | 1.092098 |
| C21 | H49 | 1.085486 |
| C21 | H48 | 1.091869 |
| C22 | C23 | 1.389120 |
| C22 | C24 | 1.387769 |
| C23 | C25 | 1.392065 |
| C23 | H51 | 1.085010 |
| C24 | H52 | 1.084054 |
| C24 | C26 | 1.392135 |
| C25 | C27 | 1.392592 |
| C25 | C28 | 1.500233 |
| C26 | C27 | 1.392004 |
| C26 | C29 | 1.499428 |
| C27 | H53 | 1.084760 |
| C28 | H54 | 1.091349 |
| C28 | H55 | 1.089508 |
| C28 | H56 | 1.091624 |
| C29 | H57 | 1.091050 |
| C29 | H58 | 1.089642 |
| C29 | H59 | 1.091935 |
Solvation input
| CPCM Dielectric | -0.04105095Eh |
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 | -1267.96349878 | Eh |
| Nuclear Repulsion | 2889.81841824 | Eh |
| Electronic Energy | -4157.78191702 | Eh |
| One Electron Energy | -7469.97197356 | Eh |
| Two Electron Energy | 3312.19005654 | Eh |
| Potential Energy | -2530.19063011 | Eh |
| Kinetic Energy | 1262.22713133 | Eh |
| Virial Ratio | 2.00454464 | |
| Dispersion correction | -0.034558234 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.03471 | 1.92366 | 2.95837 |
| y | 9.69662 | -8.03321 | 1.66342 |
| z | 0.81079 | -2.35314 | -1.54235 |
| μ [Debye] | 9.47575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.96349878 | Eh |
| Final Single Point Energy | -1267.99805701 | |
| CPCM Dielectric | -0.04105095 | Eh |
| Nuclear Repulsion | 2889.81841824 | Eh |
| Dispersion correction | -0.034558234 | Eh |
Report data
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