GENERAL INFO
| Title: | Cyenopyrafen_CONF32_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347800 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H31N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C20 | 1.358182 |
| O1 | C16 | 1.368567 |
| O2 | C20 | 1.194891 |
| N3 | C27 | 1.441689 |
| N3 | N4 | 1.319407 |
| N3 | C15 | 1.355382 |
| N4 | C25 | 1.321013 |
| N5 | C29 | 1.152515 |
| C6 | C7 | 1.524150 |
| C6 | C8 | 1.534665 |
| C6 | C9 | 1.534559 |
| C6 | C10 | 1.528714 |
| C7 | C12 | 1.396154 |
| C7 | C13 | 1.391302 |
| C8 | H32 | 1.090415 |
| C8 | H30 | 1.091854 |
| C8 | H31 | 1.090843 |
| C9 | H34 | 1.090217 |
| C9 | H33 | 1.091672 |
| C9 | H35 | 1.090786 |
| C10 | H38 | 1.091450 |
| C10 | H36 | 1.090760 |
| C10 | H37 | 1.091217 |
| C11 | C21 | 1.535727 |
| C11 | C20 | 1.515806 |
| C11 | C22 | 1.526224 |
| C11 | C23 | 1.532776 |
| C12 | C17 | 1.381300 |
| C12 | H39 | 1.082751 |
| C13 | C18 | 1.387305 |
| C13 | H40 | 1.081013 |
| C14 | C18 | 1.388620 |
| C14 | C17 | 1.392866 |
| C14 | C19 | 1.477221 |
| C15 | C16 | 1.455407 |
| C15 | C24 | 1.382273 |
| C16 | C19 | 1.344523 |
| C17 | H41 | 1.083020 |
| C18 | H42 | 1.082557 |
| C19 | C29 | 1.426320 |
| C21 | H45 | 1.090921 |
| C21 | H43 | 1.089166 |
| C21 | H44 | 1.091054 |
| C22 | H46 | 1.089765 |
| C22 | H48 | 1.090723 |
| C22 | H47 | 1.089272 |
| C23 | H51 | 1.091217 |
| C23 | H49 | 1.088884 |
| C23 | H50 | 1.090791 |
| C24 | C25 | 1.406287 |
| C24 | C26 | 1.489591 |
| C25 | C28 | 1.488516 |
| C26 | H52 | 1.088783 |
| C26 | H53 | 1.092091 |
| C26 | H54 | 1.091050 |
| C27 | H57 | 1.089343 |
| C27 | H55 | 1.086504 |
| C27 | H56 | 1.086211 |
| C28 | H59 | 1.091311 |
| C28 | H60 | 1.087997 |
| C28 | H58 | 1.091629 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02438609 | Eh |
| Nuclear Repulsion | 2843.76284667 | Eh |
| Electronic Energy | -4091.78723276 | Eh |
| One Electron Energy | -7346.31663396 | Eh |
| Two Electron Energy | 3254.52940120 | Eh |
| Potential Energy | -2490.46589974 | Eh |
| Kinetic Energy | 1242.44151364 | Eh |
| Virial Ratio | 2.00449347 | |
| Dispersion correction | -0.034787846 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.05601 | -23.38777 | 1.66825 |
| y | -16.46213 | 14.83862 | -1.62351 |
| z | 10.08619 | -9.02281 | 1.06338 |
| μ [Debye] | 6.50502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02438609 | Eh |
| Final Single Point Energy | -1248.05917394 | |
| Nuclear Repulsion | 2843.76284667 | Eh |
| Dispersion correction | -0.034787846 | Eh |
Report data
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