GENERAL INFO
| Title: | Chromafenozide_CONF58_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344567 |
| 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 | 1.349695 |
| O1 | C16 | 1.412795 |
| O2 | C17 | 1.207248 |
| O3 | C18 | 1.206596 |
| N4 | C6 | 1.492695 |
| N4 | N5 | 1.368783 |
| N4 | C17 | 1.378004 |
| N5 | H45 | 1.006739 |
| N5 | C18 | 1.368164 |
| C6 | C12 | 1.529268 |
| C6 | C11 | 1.529134 |
| C6 | C13 | 1.530840 |
| C7 | C14 | 1.394583 |
| C7 | C10 | 1.403303 |
| C7 | C8 | 1.506631 |
| C8 | C9 | 1.522614 |
| C8 | H31 | 1.095628 |
| C8 | H30 | 1.091931 |
| C9 | C16 | 1.512526 |
| C9 | H33 | 1.091311 |
| C9 | H32 | 1.092752 |
| C10 | C15 | 1.391603 |
| C10 | C21 | 1.501320 |
| C11 | H35 | 1.089853 |
| C11 | H36 | 1.089732 |
| C11 | H34 | 1.092279 |
| C12 | H37 | 1.091640 |
| C12 | H38 | 1.086896 |
| C12 | H39 | 1.088639 |
| C13 | H40 | 1.091498 |
| C13 | H41 | 1.090777 |
| C13 | H42 | 1.085696 |
| C14 | C19 | 1.392690 |
| C15 | C20 | 1.393103 |
| C15 | C18 | 1.498409 |
| C16 | H44 | 1.097854 |
| C16 | H43 | 1.089706 |
| C17 | C22 | 1.496088 |
| C19 | C20 | 1.375969 |
| C19 | H46 | 1.081880 |
| C20 | H47 | 1.082911 |
| C21 | H48 | 1.091831 |
| C21 | H49 | 1.085925 |
| C21 | H50 | 1.091743 |
| C22 | C23 | 1.391478 |
| C22 | C24 | 1.383791 |
| C23 | C25 | 1.386827 |
| C23 | H51 | 1.084499 |
| C24 | C26 | 1.392487 |
| C24 | H52 | 1.082976 |
| C25 | C27 | 1.393836 |
| C25 | C28 | 1.501198 |
| C26 | C29 | 1.500468 |
| C26 | C27 | 1.388345 |
| C27 | H53 | 1.085101 |
| C28 | H56 | 1.089491 |
| C28 | H55 | 1.090604 |
| C28 | H54 | 1.091464 |
| C29 | H59 | 1.091056 |
| C29 | H57 | 1.090556 |
| C29 | H58 | 1.089270 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1267.92769140 | Eh |
| Nuclear Repulsion | 2892.36231856 | Eh |
| Electronic Energy | -4160.29000996 | Eh |
| One Electron Energy | -7474.05243585 | Eh |
| Two Electron Energy | 3313.76242589 | Eh |
| Potential Energy | -2530.23024000 | Eh |
| Kinetic Energy | 1262.30254861 | Eh |
| Virial Ratio | 2.00445626 | |
| Dispersion correction | -0.035291357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.69587 | 1.34332 | 2.03918 |
| y | -4.82344 | 4.53251 | -0.29092 |
| z | -9.23515 | 7.60389 | -1.63125 |
| μ [Debye] | 6.67863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.9276914 | Eh |
| Final Single Point Energy | -1267.96298275 | |
| Nuclear Repulsion | 2892.36231856 | Eh |
| Dispersion correction | -0.035291357 | Eh |
Report data
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