GENERAL INFO
| Title: | Chromafenozide_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344551 |
| 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 | 1.347962 |
| O1 | C16 | 1.423011 |
| O2 | C17 | 1.216898 |
| O3 | C18 | 1.218542 |
| N4 | N5 | 1.365883 |
| N4 | C17 | 1.360274 |
| N4 | C6 | 1.495477 |
| N5 | H45 | 1.010014 |
| N5 | C18 | 1.357381 |
| C6 | C11 | 1.529544 |
| C6 | C13 | 1.526882 |
| C6 | C12 | 1.529084 |
| C7 | C10 | 1.401274 |
| C7 | C8 | 1.507411 |
| C7 | C14 | 1.399018 |
| C8 | H31 | 1.091529 |
| C8 | H30 | 1.094907 |
| C8 | C9 | 1.521485 |
| C9 | H32 | 1.090830 |
| C9 | C16 | 1.508813 |
| C9 | H33 | 1.093090 |
| C10 | C15 | 1.399690 |
| C10 | C21 | 1.503013 |
| C11 | H34 | 1.090287 |
| C11 | H36 | 1.091098 |
| C11 | H35 | 1.087340 |
| C12 | H39 | 1.091617 |
| C12 | H38 | 1.090979 |
| C12 | H37 | 1.088146 |
| C13 | H40 | 1.090385 |
| C13 | H42 | 1.090374 |
| C13 | H41 | 1.090547 |
| C14 | C19 | 1.392357 |
| C15 | C18 | 1.486922 |
| C15 | C20 | 1.395172 |
| C16 | H43 | 1.096246 |
| C16 | H44 | 1.089565 |
| C17 | C22 | 1.499565 |
| C19 | C20 | 1.377097 |
| C19 | H46 | 1.082784 |
| C20 | H47 | 1.083327 |
| C21 | H49 | 1.089321 |
| C21 | H50 | 1.087573 |
| C21 | H48 | 1.092420 |
| C22 | C23 | 1.389030 |
| C22 | C24 | 1.388382 |
| C23 | H51 | 1.084615 |
| C23 | C25 | 1.391878 |
| C24 | C26 | 1.391567 |
| C24 | H52 | 1.083701 |
| C25 | C27 | 1.391838 |
| C25 | C28 | 1.499898 |
| C26 | C27 | 1.392035 |
| C26 | C29 | 1.499664 |
| C27 | H53 | 1.085411 |
| C28 | H56 | 1.089633 |
| C28 | H54 | 1.090492 |
| C28 | H55 | 1.092293 |
| C29 | H58 | 1.091545 |
| C29 | H57 | 1.089385 |
| C29 | H59 | 1.091228 |
Solvation input
| CPCM Dielectric | -0.04143563Eh |
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 | -1267.96375389 | Eh |
| Nuclear Repulsion | 2892.74719863 | Eh |
| Electronic Energy | -4160.71095253 | Eh |
| One Electron Energy | -7475.88144179 | Eh |
| Two Electron Energy | 3315.17048927 | Eh |
| Potential Energy | -2530.19822705 | Eh |
| Kinetic Energy | 1262.23447316 | Eh |
| Virial Ratio | 2.00453900 | |
| Dispersion correction | -0.034646241 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.04824 | 1.91746 | 2.96571 |
| y | 9.26208 | -7.52588 | 1.73620 |
| z | 0.98940 | -2.69796 | -1.70857 |
| μ [Debye] | 9.75501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.96375389 | Eh |
| Final Single Point Energy | -1267.99840014 | |
| CPCM Dielectric | -0.04143563 | Eh |
| Nuclear Repulsion | 2892.74719863 | Eh |
| Dispersion correction | -0.034646241 | Eh |
Report data
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