GENERAL INFO
| Title: | Chromafenozide_CONF28_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344570 |
| 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 | 1.413748 |
| O1 | C14 | 1.347641 |
| O2 | C17 | 1.208395 |
| O3 | C18 | 1.208086 |
| N4 | N5 | 1.368391 |
| N4 | C17 | 1.379970 |
| N4 | C6 | 1.491468 |
| N5 | C18 | 1.371320 |
| N5 | H45 | 1.006860 |
| C6 | C11 | 1.528876 |
| C6 | C12 | 1.531169 |
| C6 | C13 | 1.529142 |
| C7 | C8 | 1.507720 |
| C7 | C14 | 1.397007 |
| C7 | C10 | 1.400395 |
| C8 | C9 | 1.521699 |
| C8 | H31 | 1.095592 |
| C8 | H30 | 1.091516 |
| C9 | H32 | 1.092767 |
| C9 | C16 | 1.512006 |
| C9 | H33 | 1.091335 |
| C10 | C15 | 1.397536 |
| C10 | C21 | 1.502137 |
| C11 | H34 | 1.091514 |
| C11 | H36 | 1.086956 |
| C11 | H35 | 1.089318 |
| C12 | H39 | 1.085298 |
| C12 | H37 | 1.090856 |
| C12 | H38 | 1.091365 |
| C13 | H40 | 1.089864 |
| C13 | H41 | 1.092019 |
| C13 | H42 | 1.089396 |
| C14 | C19 | 1.391148 |
| C15 | C18 | 1.490796 |
| C15 | C20 | 1.394076 |
| C16 | H43 | 1.089700 |
| C16 | H44 | 1.097568 |
| C17 | C22 | 1.498230 |
| C19 | C20 | 1.376598 |
| C19 | H46 | 1.081782 |
| C20 | H47 | 1.083369 |
| C21 | H49 | 1.089163 |
| C21 | H50 | 1.091971 |
| C21 | H48 | 1.085262 |
| C22 | C23 | 1.390883 |
| C22 | C24 | 1.385906 |
| C23 | H51 | 1.084606 |
| C23 | C25 | 1.387452 |
| C24 | C26 | 1.390949 |
| C24 | H52 | 1.082767 |
| C25 | C28 | 1.501040 |
| C25 | C27 | 1.392688 |
| C26 | C29 | 1.500385 |
| C26 | C27 | 1.388476 |
| C27 | H53 | 1.084962 |
| C28 | H54 | 1.089556 |
| C28 | H56 | 1.089917 |
| C28 | H55 | 1.091611 |
| C29 | H57 | 1.090322 |
| C29 | H58 | 1.091671 |
| C29 | H59 | 1.089254 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1267.93034226 | Eh |
| Nuclear Repulsion | 2908.25196048 | Eh |
| Electronic Energy | -4176.18230274 | Eh |
| One Electron Energy | -7506.00287063 | Eh |
| Two Electron Energy | 3329.82056789 | Eh |
| Potential Energy | -2530.23409240 | Eh |
| Kinetic Energy | 1262.30375014 | Eh |
| Virial Ratio | 2.00445740 | |
| Dispersion correction | -0.035019605 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.43140 | 1.63407 | 2.06547 |
| y | -3.37778 | 3.22825 | -0.14953 |
| z | -2.03496 | 0.93052 | -1.10444 |
| μ [Debye] | 5.96554 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1267.93034226 | Eh |
| Final Single Point Energy | -1267.96536186 | |
| Nuclear Repulsion | 2908.25196048 | Eh |
| Dispersion correction | -0.035019605 | Eh |
Report data
This HTML file
