GENERAL INFO
| Title: | Chromafenozide_CONF21_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344572 |
| 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 | 1.413449 |
| O1 | C14 | 1.348137 |
| O2 | C17 | 1.208121 |
| O3 | C18 | 1.208110 |
| N4 | N5 | 1.368651 |
| N4 | C17 | 1.380746 |
| N4 | C6 | 1.490733 |
| N5 | C18 | 1.370612 |
| N5 | H45 | 1.006931 |
| C6 | C13 | 1.528585 |
| C6 | C12 | 1.529608 |
| C6 | C11 | 1.531035 |
| C7 | C8 | 1.507783 |
| C7 | C14 | 1.396968 |
| C7 | C10 | 1.400553 |
| C8 | C9 | 1.521689 |
| C8 | H30 | 1.091608 |
| C8 | H31 | 1.095589 |
| C9 | H32 | 1.092596 |
| C9 | C16 | 1.512130 |
| C9 | H33 | 1.091274 |
| C10 | C15 | 1.397314 |
| C10 | C21 | 1.502350 |
| C11 | H34 | 1.091564 |
| C11 | H35 | 1.090889 |
| C11 | H36 | 1.085408 |
| C12 | H37 | 1.089880 |
| C12 | H39 | 1.092061 |
| C12 | H38 | 1.089340 |
| C13 | H40 | 1.091603 |
| C13 | H42 | 1.087053 |
| C13 | H41 | 1.089506 |
| C14 | C19 | 1.391382 |
| C15 | C18 | 1.490581 |
| C15 | C20 | 1.394195 |
| C16 | H43 | 1.089634 |
| C16 | H44 | 1.097634 |
| C17 | C22 | 1.497305 |
| C19 | C20 | 1.376722 |
| C19 | H46 | 1.081864 |
| C20 | H47 | 1.083381 |
| C21 | H50 | 1.089244 |
| C21 | H48 | 1.092054 |
| C21 | H49 | 1.085267 |
| C22 | C23 | 1.390089 |
| C22 | C24 | 1.386055 |
| C23 | H51 | 1.084541 |
| C23 | C25 | 1.388004 |
| C24 | H52 | 1.082834 |
| C24 | C26 | 1.390577 |
| C25 | C28 | 1.501391 |
| C25 | C27 | 1.392110 |
| C26 | C29 | 1.500662 |
| C26 | C27 | 1.389295 |
| C27 | H53 | 1.085020 |
| C28 | H56 | 1.092347 |
| C28 | H55 | 1.089792 |
| C28 | H54 | 1.089680 |
| C29 | H57 | 1.091232 |
| C29 | H59 | 1.090420 |
| C29 | H58 | 1.089150 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1267.93046085 | Eh |
| Nuclear Repulsion | 2905.88299432 | Eh |
| Electronic Energy | -4173.81345517 | Eh |
| One Electron Energy | -7501.25955858 | Eh |
| Two Electron Energy | 3327.44610341 | Eh |
| Potential Energy | -2530.23452385 | Eh |
| Kinetic Energy | 1262.30406300 | Eh |
| Virial Ratio | 2.00445724 | |
| Dispersion correction | -0.034890742 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.50157 | 1.61817 | 2.11973 |
| y | -3.17974 | 3.14910 | -0.03064 |
| z | -2.56621 | 1.55247 | -1.01375 |
| μ [Debye] | 5.97290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.93046085 | Eh |
| Final Single Point Energy | -1267.96535159 | |
| Nuclear Repulsion | 2905.88299432 | Eh |
| Dispersion correction | -0.034890742 | Eh |
Report data
This HTML file
