GENERAL INFO
| Title: | Cyenopyrafen_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347792 |
| 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 | C16 | 1.369244 |
| O1 | C20 | 1.366724 |
| O2 | C20 | 1.191462 |
| N3 | C27 | 1.440317 |
| N3 | N4 | 1.321121 |
| N3 | C15 | 1.358353 |
| N4 | C25 | 1.319647 |
| N5 | C29 | 1.152652 |
| C6 | C7 | 1.524015 |
| C6 | C10 | 1.534288 |
| C6 | C9 | 1.528599 |
| C6 | C8 | 1.534908 |
| C7 | C12 | 1.391723 |
| C7 | C13 | 1.395682 |
| C8 | H30 | 1.091812 |
| C8 | H32 | 1.091315 |
| C8 | H31 | 1.090770 |
| C9 | H35 | 1.091307 |
| C9 | H33 | 1.090849 |
| C9 | H34 | 1.091136 |
| C10 | H37 | 1.090636 |
| C10 | H38 | 1.091682 |
| C10 | H36 | 1.090322 |
| C11 | C20 | 1.519503 |
| C11 | C21 | 1.535972 |
| C11 | C23 | 1.526916 |
| C11 | C22 | 1.530973 |
| C12 | H39 | 1.080717 |
| C12 | C17 | 1.385923 |
| C13 | C18 | 1.382990 |
| C13 | H40 | 1.083141 |
| C14 | C18 | 1.391543 |
| C14 | C17 | 1.387571 |
| C14 | C19 | 1.477081 |
| C15 | C16 | 1.451045 |
| C15 | C24 | 1.383260 |
| C16 | C19 | 1.346929 |
| C17 | H41 | 1.082406 |
| C18 | H42 | 1.082709 |
| C19 | C29 | 1.423961 |
| C21 | H45 | 1.090851 |
| C21 | H44 | 1.090185 |
| C21 | H43 | 1.091218 |
| C22 | H48 | 1.090191 |
| C22 | H47 | 1.090933 |
| C22 | H46 | 1.089072 |
| C23 | H50 | 1.090423 |
| C23 | H51 | 1.088932 |
| C23 | H49 | 1.090711 |
| C24 | C26 | 1.486704 |
| C24 | C25 | 1.408616 |
| C25 | C28 | 1.488179 |
| C26 | H54 | 1.091711 |
| C26 | H52 | 1.089919 |
| C26 | H53 | 1.090577 |
| C27 | H57 | 1.090546 |
| C27 | H55 | 1.085704 |
| C27 | H56 | 1.088053 |
| C28 | H59 | 1.091563 |
| C28 | H60 | 1.088042 |
| C28 | H58 | 1.091031 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02175312 | Eh |
| Nuclear Repulsion | 2875.96793432 | Eh |
| Electronic Energy | -4123.98968744 | Eh |
| One Electron Energy | -7410.77407221 | Eh |
| Two Electron Energy | 3286.78438477 | Eh |
| Potential Energy | -2490.46170633 | Eh |
| Kinetic Energy | 1242.43995321 | Eh |
| Virial Ratio | 2.00449261 | |
| Dispersion correction | -0.036080100 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.75086 | -25.37064 | 1.38022 |
| y | -13.46453 | 11.88599 | -1.57853 |
| z | 10.97482 | -9.78077 | 1.19405 |
| μ [Debye] | 6.13334 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02175312 | Eh |
| Final Single Point Energy | -1248.05783322 | |
| Nuclear Repulsion | 2875.96793432 | Eh |
| Dispersion correction | -0.036080100 | Eh |
Report data
This HTML file
