GENERAL INFO
| Title: | Chromafenozide_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344575 |
| 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 | 1.347313 |
| O1 | C16 | 1.413747 |
| O2 | C17 | 1.207525 |
| O3 | C18 | 1.208659 |
| N4 | C17 | 1.380200 |
| N4 | N5 | 1.369010 |
| N4 | C6 | 1.490532 |
| N5 | H45 | 1.007194 |
| N5 | C18 | 1.372221 |
| C6 | C12 | 1.528880 |
| C6 | C13 | 1.530966 |
| C6 | C11 | 1.529177 |
| C7 | C8 | 1.507160 |
| C7 | C10 | 1.401609 |
| C7 | C14 | 1.395940 |
| C8 | H30 | 1.095577 |
| C8 | C9 | 1.521545 |
| C8 | H31 | 1.091686 |
| C9 | C16 | 1.512231 |
| C9 | H32 | 1.091349 |
| C9 | H33 | 1.092896 |
| C10 | C15 | 1.398237 |
| C10 | C21 | 1.502019 |
| C11 | H34 | 1.089947 |
| C11 | H35 | 1.092023 |
| C11 | H36 | 1.089417 |
| C12 | H38 | 1.091610 |
| C12 | H39 | 1.087167 |
| C12 | H37 | 1.089152 |
| C13 | H42 | 1.085545 |
| C13 | H41 | 1.090904 |
| C13 | H40 | 1.091437 |
| C14 | C19 | 1.391200 |
| C15 | C20 | 1.395697 |
| C15 | C18 | 1.492119 |
| C16 | H43 | 1.097445 |
| C16 | H44 | 1.089774 |
| C17 | C22 | 1.498675 |
| C19 | H46 | 1.081809 |
| C19 | C20 | 1.376047 |
| C20 | H47 | 1.083356 |
| C21 | H50 | 1.090944 |
| C21 | H49 | 1.092707 |
| C21 | H48 | 1.083100 |
| C22 | C24 | 1.391671 |
| C22 | C23 | 1.384334 |
| C23 | H51 | 1.083070 |
| C23 | C25 | 1.391988 |
| C24 | H52 | 1.084941 |
| C24 | C26 | 1.386326 |
| C25 | C28 | 1.500492 |
| C25 | C27 | 1.388009 |
| C26 | C29 | 1.501008 |
| C26 | C27 | 1.393546 |
| C27 | H53 | 1.085193 |
| C28 | H56 | 1.090208 |
| C28 | H54 | 1.092057 |
| C28 | H55 | 1.089308 |
| C29 | H57 | 1.091376 |
| C29 | H59 | 1.089375 |
| C29 | H58 | 1.090419 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1267.92997098 | Eh |
| Nuclear Repulsion | 2915.80545740 | Eh |
| Electronic Energy | -4183.73542838 | Eh |
| One Electron Energy | -7521.02878097 | Eh |
| Two Electron Energy | 3337.29335259 | Eh |
| Potential Energy | -2530.22889230 | Eh |
| Kinetic Energy | 1262.29892132 | Eh |
| Virial Ratio | 2.00446095 | |
| Dispersion correction | -0.035333881 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.53900 | 1.60048 | 2.13948 |
| y | -3.44805 | 3.33432 | -0.11373 |
| z | -2.62790 | 1.62818 | -0.99971 |
| μ [Debye] | 6.00947 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.92997098 | Eh |
| Final Single Point Energy | -1267.96530486 | |
| Nuclear Repulsion | 2915.8054574 | Eh |
| Dispersion correction | -0.035333881 | Eh |
Report data
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