GENERAL INFO
| Title: | Chromafenozide_CONF21_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344537 |
| 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 | 1.425146 |
| O1 | C14 | 1.352252 |
| O2 | C17 | 1.221963 |
| O3 | C18 | 1.221396 |
| N4 | C17 | 1.361630 |
| N4 | N5 | 1.365717 |
| N4 | C6 | 1.498107 |
| N5 | H45 | 1.010045 |
| N5 | C18 | 1.353225 |
| C6 | C12 | 1.527755 |
| C6 | C13 | 1.529577 |
| C6 | C11 | 1.528700 |
| C7 | C8 | 1.506837 |
| C7 | C14 | 1.397289 |
| C7 | C10 | 1.401618 |
| C8 | C9 | 1.521223 |
| C8 | H31 | 1.094605 |
| C8 | H30 | 1.091471 |
| C9 | H32 | 1.092608 |
| C9 | C16 | 1.509056 |
| C9 | H33 | 1.090346 |
| C10 | C15 | 1.399543 |
| C10 | C21 | 1.502229 |
| C11 | H34 | 1.090860 |
| C11 | H35 | 1.090489 |
| C11 | H36 | 1.087418 |
| C12 | H37 | 1.089943 |
| C12 | H38 | 1.090181 |
| C12 | H39 | 1.090618 |
| C13 | H42 | 1.087221 |
| C13 | H41 | 1.090196 |
| C13 | H40 | 1.090779 |
| C14 | C19 | 1.392464 |
| C15 | C20 | 1.395007 |
| C15 | C18 | 1.487469 |
| C16 | H43 | 1.089075 |
| C16 | H44 | 1.095626 |
| C17 | C22 | 1.497927 |
| C19 | C20 | 1.377466 |
| C19 | H46 | 1.082530 |
| C20 | H47 | 1.083169 |
| C21 | H50 | 1.089517 |
| C21 | H48 | 1.092404 |
| C21 | H49 | 1.085845 |
| C22 | C24 | 1.389661 |
| C22 | C23 | 1.391809 |
| C23 | H51 | 1.083723 |
| C23 | C25 | 1.389437 |
| C24 | H52 | 1.083950 |
| C24 | C26 | 1.392163 |
| C25 | C27 | 1.393111 |
| C25 | C28 | 1.499633 |
| C26 | C29 | 1.499353 |
| C26 | C27 | 1.390239 |
| C27 | H53 | 1.084636 |
| C28 | H56 | 1.092288 |
| C28 | H55 | 1.089365 |
| C28 | H54 | 1.089762 |
| C29 | H58 | 1.089137 |
| C29 | H59 | 1.090346 |
| C29 | H57 | 1.091770 |
Solvation input
| CPCM Dielectric | -0.05458112Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1267.95199831 | Eh |
| Nuclear Repulsion | 2918.02240816 | Eh |
| Electronic Energy | -4185.97440648 | Eh |
| One Electron Energy | -7526.38747740 | Eh |
| Two Electron Energy | 3340.41307092 | Eh |
| Potential Energy | -2530.19115050 | Eh |
| Kinetic Energy | 1262.23915219 | Eh |
| Virial Ratio | 2.00452596 | |
| Dispersion correction | -0.035696685 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.74729 | 2.52153 | 3.26882 |
| y | -3.21504 | 3.58291 | 0.36787 |
| z | -1.36071 | -0.55029 | -1.91100 |
| μ [Debye] | 9.66968 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.95199831 | Eh |
| Final Single Point Energy | -1267.987695 | |
| CPCM Dielectric | -0.05458112 | Eh |
| Nuclear Repulsion | 2918.02240816 | Eh |
| Dispersion correction | -0.035696685 | Eh |
Report data
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