GENERAL INFO
| Title: | Cyenopyrafen_CONF51_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347791 |
| 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 | 1.353016 |
| O1 | C16 | 1.370743 |
| O2 | C20 | 1.196488 |
| N3 | C27 | 1.442240 |
| N3 | N4 | 1.319192 |
| N3 | C15 | 1.355860 |
| N4 | C25 | 1.321151 |
| N5 | C29 | 1.152469 |
| C6 | C7 | 1.524271 |
| C6 | C10 | 1.534590 |
| C6 | C8 | 1.534471 |
| C6 | C9 | 1.528658 |
| C7 | C12 | 1.396243 |
| C7 | C13 | 1.391191 |
| C8 | H31 | 1.090776 |
| C8 | H30 | 1.090199 |
| C8 | H32 | 1.091658 |
| C9 | H34 | 1.091398 |
| C9 | H33 | 1.090742 |
| C9 | H35 | 1.091191 |
| C10 | H36 | 1.090374 |
| C10 | H38 | 1.091875 |
| C10 | H37 | 1.090821 |
| C11 | C23 | 1.536227 |
| C11 | C20 | 1.517635 |
| C11 | C21 | 1.528439 |
| C11 | C22 | 1.530206 |
| C12 | C17 | 1.381679 |
| C12 | H39 | 1.082746 |
| C13 | H40 | 1.080987 |
| C13 | C18 | 1.387531 |
| C14 | C17 | 1.392209 |
| C14 | C18 | 1.388601 |
| C14 | C19 | 1.478840 |
| C15 | C16 | 1.453158 |
| C15 | C24 | 1.382791 |
| C16 | C19 | 1.343917 |
| C17 | H41 | 1.082978 |
| C18 | H42 | 1.082518 |
| C19 | C29 | 1.425609 |
| C21 | H43 | 1.090937 |
| C21 | H45 | 1.090523 |
| C21 | H44 | 1.089291 |
| C22 | H46 | 1.088602 |
| C22 | H48 | 1.090781 |
| C22 | H47 | 1.091389 |
| C23 | H49 | 1.091198 |
| C23 | H50 | 1.091001 |
| C23 | H51 | 1.089812 |
| C24 | C26 | 1.489573 |
| C24 | C25 | 1.405800 |
| C25 | C28 | 1.488455 |
| C26 | H52 | 1.088710 |
| C26 | H53 | 1.092657 |
| C26 | H54 | 1.090818 |
| C27 | H57 | 1.089058 |
| C27 | H55 | 1.086451 |
| C27 | H56 | 1.086108 |
| C28 | H60 | 1.087940 |
| C28 | H59 | 1.091335 |
| C28 | H58 | 1.091553 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02378348 | Eh |
| Nuclear Repulsion | 2844.94366295 | Eh |
| Electronic Energy | -4092.96744642 | Eh |
| One Electron Energy | -7348.65667040 | Eh |
| Two Electron Energy | 3255.68922398 | Eh |
| Potential Energy | -2490.46693967 | Eh |
| Kinetic Energy | 1242.44315619 | Eh |
| Virial Ratio | 2.00449166 | |
| Dispersion correction | -0.034538425 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.70010 | -23.14651 | 1.55360 |
| y | -16.30037 | 14.76598 | -1.53439 |
| z | 11.42417 | -10.21981 | 1.20437 |
| μ [Debye] | 6.33846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02378348 | Eh |
| Final Single Point Energy | -1248.0583219 | |
| Nuclear Repulsion | 2844.94366295 | Eh |
| Dispersion correction | -0.034538425 | Eh |
Report data
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