GENERAL INFO
| Title: | Chromafenozide_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344542 |
| 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 | 1.352061 |
| O1 | C16 | 1.425158 |
| O2 | C17 | 1.220191 |
| O3 | C18 | 1.221959 |
| N4 | N5 | 1.367073 |
| N4 | C17 | 1.358024 |
| N4 | C6 | 1.498009 |
| N5 | H45 | 1.011088 |
| N5 | C18 | 1.352745 |
| C6 | C12 | 1.529788 |
| C6 | C11 | 1.526684 |
| C6 | C13 | 1.528108 |
| C7 | C8 | 1.506402 |
| C7 | C10 | 1.402523 |
| C7 | C14 | 1.398385 |
| C8 | H30 | 1.091044 |
| C8 | H31 | 1.094391 |
| C8 | C9 | 1.520858 |
| C9 | H32 | 1.092667 |
| C9 | H33 | 1.090392 |
| C9 | C16 | 1.507914 |
| C10 | C15 | 1.398620 |
| C10 | C21 | 1.501574 |
| C11 | H36 | 1.089922 |
| C11 | H35 | 1.089996 |
| C11 | H34 | 1.090475 |
| C12 | H39 | 1.089845 |
| C12 | H37 | 1.090723 |
| C12 | H38 | 1.087154 |
| C13 | H42 | 1.090949 |
| C13 | H40 | 1.090794 |
| C13 | H41 | 1.087968 |
| C14 | C19 | 1.392273 |
| C15 | C18 | 1.486194 |
| C15 | C20 | 1.394546 |
| C16 | H43 | 1.088951 |
| C16 | H44 | 1.095551 |
| C17 | C22 | 1.498463 |
| C19 | C20 | 1.377052 |
| C19 | H46 | 1.082480 |
| C20 | H47 | 1.083315 |
| C21 | H49 | 1.089652 |
| C21 | H50 | 1.085671 |
| C21 | H48 | 1.091601 |
| C22 | C23 | 1.390654 |
| C22 | C24 | 1.386712 |
| C23 | C25 | 1.390303 |
| C23 | H51 | 1.084338 |
| C24 | H52 | 1.083971 |
| C24 | C26 | 1.393395 |
| C25 | C27 | 1.393973 |
| C25 | C28 | 1.499415 |
| C26 | C27 | 1.390456 |
| C26 | C29 | 1.499064 |
| C27 | H53 | 1.084647 |
| C28 | H56 | 1.089645 |
| C28 | H54 | 1.089403 |
| C28 | H55 | 1.092129 |
| C29 | H57 | 1.090443 |
| C29 | H58 | 1.089028 |
| C29 | H59 | 1.091359 |
Solvation input
| CPCM Dielectric | -0.05302001Eh |
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 | -1267.95177760 | Eh |
| Nuclear Repulsion | 2892.02186227 | Eh |
| Electronic Energy | -4159.97363987 | Eh |
| One Electron Energy | -7474.52769048 | Eh |
| Two Electron Energy | 3314.55405061 | Eh |
| Potential Energy | -2530.19887026 | Eh |
| Kinetic Energy | 1262.24709266 | Eh |
| Virial Ratio | 2.00451947 | |
| Dispersion correction | -0.034740591 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.89493 | 2.20753 | 3.10246 |
| y | 10.08484 | -8.17472 | 1.91012 |
| z | 0.79680 | -2.53231 | -1.73551 |
| μ [Debye] | 10.25760 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.9517776 | Eh |
| Final Single Point Energy | -1267.98651819 | |
| CPCM Dielectric | -0.05302001 | Eh |
| Nuclear Repulsion | 2892.02186227 | Eh |
| Dispersion correction | -0.034740591 | Eh |
Report data
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