GENERAL INFO
| Title: | Chromafenozide_CONF57_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344526 |
| 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 | 1.425355 |
| O1 | C14 | 1.354080 |
| O2 | C17 | 1.221473 |
| O3 | C18 | 1.219681 |
| N4 | C6 | 1.500711 |
| N4 | N5 | 1.368404 |
| N4 | C17 | 1.357497 |
| N5 | H45 | 1.010517 |
| N5 | C18 | 1.352199 |
| C6 | C13 | 1.528945 |
| C6 | C12 | 1.526501 |
| C6 | C11 | 1.528168 |
| C7 | C14 | 1.395420 |
| C7 | C8 | 1.505967 |
| C7 | C10 | 1.402735 |
| C8 | C9 | 1.521449 |
| C8 | H30 | 1.094544 |
| C8 | H31 | 1.091585 |
| C9 | C16 | 1.509218 |
| C9 | H33 | 1.092794 |
| C9 | H32 | 1.090368 |
| C10 | C21 | 1.499905 |
| C10 | C15 | 1.393221 |
| C11 | H34 | 1.090799 |
| C11 | H35 | 1.090512 |
| C11 | H36 | 1.087241 |
| C12 | H38 | 1.089741 |
| C12 | H37 | 1.090426 |
| C12 | H39 | 1.090200 |
| C13 | H42 | 1.089501 |
| C13 | H41 | 1.090902 |
| C13 | H40 | 1.087229 |
| C14 | C19 | 1.393662 |
| C15 | C20 | 1.393392 |
| C15 | C18 | 1.494211 |
| C16 | H44 | 1.089017 |
| C16 | H43 | 1.095658 |
| C17 | C22 | 1.494607 |
| C19 | H46 | 1.082599 |
| C19 | C20 | 1.377592 |
| C20 | H47 | 1.083054 |
| C21 | H49 | 1.087661 |
| C21 | H48 | 1.090314 |
| C21 | H50 | 1.092234 |
| C22 | C24 | 1.388890 |
| C22 | C23 | 1.389472 |
| C23 | C25 | 1.391003 |
| C23 | H51 | 1.083842 |
| C24 | H52 | 1.084213 |
| C24 | C26 | 1.391538 |
| C25 | C27 | 1.392551 |
| C25 | C28 | 1.499437 |
| C26 | C27 | 1.391773 |
| C26 | C29 | 1.499559 |
| C27 | H53 | 1.085238 |
| C28 | H54 | 1.090658 |
| C28 | H55 | 1.089093 |
| C28 | H56 | 1.091326 |
| C29 | H59 | 1.090068 |
| C29 | H57 | 1.089269 |
| C29 | H58 | 1.091817 |
Solvation input
| CPCM Dielectric | -0.05564287Eh |
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 | -1267.95071565 | Eh |
| Nuclear Repulsion | 2890.40423166 | Eh |
| Electronic Energy | -4158.35494731 | Eh |
| One Electron Energy | -7470.85775814 | Eh |
| Two Electron Energy | 3312.50281083 | Eh |
| Potential Energy | -2530.19942360 | Eh |
| Kinetic Energy | 1262.24870796 | Eh |
| Virial Ratio | 2.00451734 | |
| Dispersion correction | -0.035437731 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.08473 | 2.27167 | 3.35640 |
| y | -4.05416 | 3.96245 | -0.09171 |
| z | -8.65214 | 5.98898 | -2.66316 |
| μ [Debye] | 10.89310 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.95071565 | Eh |
| Final Single Point Energy | -1267.98615338 | |
| CPCM Dielectric | -0.05564287 | Eh |
| Nuclear Repulsion | 2890.40423166 | Eh |
| Dispersion correction | -0.035437731 | Eh |
Report data
This HTML file
