GENERAL INFO
| Title: | Chromafenozide_CONF27_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344571 |
| 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 | 1.413575 |
| O1 | C14 | 1.348188 |
| O2 | C17 | 1.208343 |
| O3 | C18 | 1.207870 |
| N4 | C17 | 1.380177 |
| N4 | N5 | 1.368409 |
| N4 | C6 | 1.491252 |
| N5 | C18 | 1.370606 |
| N5 | H45 | 1.006896 |
| C6 | C12 | 1.528878 |
| C6 | C13 | 1.531156 |
| C6 | C11 | 1.529603 |
| C7 | C8 | 1.507606 |
| C7 | C14 | 1.397048 |
| C7 | C10 | 1.400478 |
| C8 | C9 | 1.521794 |
| C8 | H30 | 1.091476 |
| C8 | H31 | 1.095594 |
| C9 | H32 | 1.092632 |
| C9 | C16 | 1.512153 |
| C9 | H33 | 1.091333 |
| C10 | C15 | 1.397114 |
| C10 | C21 | 1.502398 |
| C11 | H35 | 1.089848 |
| C11 | H36 | 1.092079 |
| C11 | H34 | 1.089357 |
| C12 | H37 | 1.091570 |
| C12 | H38 | 1.086950 |
| C12 | H39 | 1.089392 |
| C13 | H42 | 1.085364 |
| C13 | H41 | 1.090818 |
| C13 | H40 | 1.091427 |
| C14 | C19 | 1.391281 |
| C15 | C18 | 1.491293 |
| C15 | C20 | 1.393803 |
| C16 | H43 | 1.089742 |
| C16 | H44 | 1.097678 |
| C17 | C22 | 1.498081 |
| C19 | C20 | 1.376996 |
| C19 | H46 | 1.081853 |
| C20 | H47 | 1.083436 |
| C21 | H48 | 1.089281 |
| C21 | H49 | 1.091907 |
| C21 | H50 | 1.085644 |
| C22 | C23 | 1.390707 |
| C22 | C24 | 1.386470 |
| C23 | H51 | 1.084496 |
| C23 | C25 | 1.387892 |
| C24 | H52 | 1.082803 |
| C24 | C26 | 1.390650 |
| C25 | C28 | 1.501211 |
| C25 | C27 | 1.392174 |
| C26 | C29 | 1.500845 |
| C26 | C27 | 1.389049 |
| C27 | H53 | 1.084896 |
| C28 | H54 | 1.089661 |
| C28 | H56 | 1.092051 |
| C28 | H55 | 1.089679 |
| C29 | H59 | 1.091134 |
| C29 | H58 | 1.090658 |
| C29 | H57 | 1.089203 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1267.93044687 | Eh |
| Nuclear Repulsion | 2904.56230691 | Eh |
| Electronic Energy | -4172.49275378 | Eh |
| One Electron Energy | -7498.61073186 | Eh |
| Two Electron Energy | 3326.11797808 | Eh |
| Potential Energy | -2530.22734959 | Eh |
| Kinetic Energy | 1262.29690272 | Eh |
| Virial Ratio | 2.00446293 | |
| Dispersion correction | -0.034894436 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.36075 | 1.71250 | 2.07325 |
| y | -3.45263 | 3.39146 | -0.06118 |
| z | -2.77348 | 1.68803 | -1.08545 |
| μ [Debye] | 5.95037 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.93044687 | Eh |
| Final Single Point Energy | -1267.9653413 | |
| Nuclear Repulsion | 2904.56230691 | Eh |
| Dispersion correction | -0.034894436 | Eh |
Report data
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