GENERAL INFO
| Title: | Chromafenozide_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344563 |
| 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 | C14 | 1.348108 |
| O1 | C16 | 1.423037 |
| O2 | C17 | 1.217140 |
| O3 | C18 | 1.218321 |
| N4 | N5 | 1.365651 |
| N4 | C17 | 1.360150 |
| N4 | C6 | 1.496408 |
| N5 | H45 | 1.010043 |
| N5 | C18 | 1.356482 |
| C6 | C12 | 1.529606 |
| C6 | C11 | 1.526888 |
| C6 | C13 | 1.528966 |
| C7 | C8 | 1.506910 |
| C7 | C10 | 1.402846 |
| C7 | C14 | 1.398496 |
| C8 | H30 | 1.091549 |
| C8 | H31 | 1.094900 |
| C8 | C9 | 1.521661 |
| C9 | H32 | 1.093029 |
| C9 | H33 | 1.090874 |
| C9 | C16 | 1.508547 |
| C10 | C15 | 1.399171 |
| C10 | C21 | 1.501901 |
| C11 | H36 | 1.090428 |
| C11 | H35 | 1.090343 |
| C11 | H34 | 1.090527 |
| C12 | H39 | 1.090300 |
| C12 | H37 | 1.091123 |
| C12 | H38 | 1.087194 |
| C13 | H42 | 1.091547 |
| C13 | H40 | 1.090993 |
| C13 | H41 | 1.088136 |
| C14 | C19 | 1.392426 |
| C15 | C18 | 1.488053 |
| C15 | C20 | 1.395115 |
| C16 | H43 | 1.089482 |
| C16 | H44 | 1.096165 |
| C17 | C22 | 1.499427 |
| C19 | H46 | 1.082817 |
| C19 | C20 | 1.376852 |
| C20 | H47 | 1.083511 |
| C21 | H48 | 1.092615 |
| C21 | H50 | 1.086049 |
| C21 | H49 | 1.090886 |
| C22 | C23 | 1.392837 |
| C22 | C24 | 1.384549 |
| C23 | H51 | 1.084531 |
| C23 | C25 | 1.388209 |
| C24 | C26 | 1.395591 |
| C24 | H52 | 1.084228 |
| C25 | C28 | 1.499946 |
| C25 | C27 | 1.396288 |
| C26 | C29 | 1.499640 |
| C26 | C27 | 1.388421 |
| C27 | H53 | 1.085178 |
| C28 | H56 | 1.089480 |
| C28 | H54 | 1.091367 |
| C28 | H55 | 1.091693 |
| C29 | H59 | 1.091300 |
| C29 | H57 | 1.089543 |
| C29 | H58 | 1.091614 |
Solvation input
| CPCM Dielectric | -0.04178095Eh |
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 | -1267.96365385 | Eh |
| Nuclear Repulsion | 2886.39466367 | Eh |
| Electronic Energy | -4154.35831752 | Eh |
| One Electron Energy | -7463.14669123 | Eh |
| Two Electron Energy | 3308.78837372 | Eh |
| Potential Energy | -2530.19239701 | Eh |
| Kinetic Energy | 1262.22874316 | Eh |
| Virial Ratio | 2.00454348 | |
| Dispersion correction | -0.034468174 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.84806 | 2.10206 | 2.95012 |
| y | 9.74767 | -8.03228 | 1.71539 |
| z | 0.97436 | -2.46648 | -1.49213 |
| μ [Debye] | 9.46702 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.96365385 | Eh |
| Final Single Point Energy | -1267.99812202 | |
| CPCM Dielectric | -0.04178095 | Eh |
| Nuclear Repulsion | 2886.39466367 | Eh |
| Dispersion correction | -0.034468174 | Eh |
Report data
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