GENERAL INFO
| Title: | Cyenopyrafen_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347806 |
| 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 | 1.370099 |
| O1 | C20 | 1.364596 |
| O2 | C20 | 1.192555 |
| N3 | N4 | 1.320654 |
| N3 | C27 | 1.440556 |
| N3 | C15 | 1.359206 |
| N4 | C25 | 1.319815 |
| N5 | C29 | 1.153023 |
| C6 | C8 | 1.534170 |
| C6 | C7 | 1.524050 |
| C6 | C9 | 1.528846 |
| C6 | C10 | 1.534736 |
| C7 | C13 | 1.396947 |
| C7 | C12 | 1.391176 |
| C8 | H30 | 1.090664 |
| C8 | H31 | 1.091747 |
| C8 | H32 | 1.090524 |
| C9 | H33 | 1.091567 |
| C9 | H34 | 1.090676 |
| C9 | H35 | 1.091104 |
| C10 | H36 | 1.091266 |
| C10 | H38 | 1.090117 |
| C10 | H37 | 1.091580 |
| C11 | C22 | 1.533547 |
| C11 | C20 | 1.519658 |
| C11 | C21 | 1.527648 |
| C11 | C23 | 1.535799 |
| C12 | C17 | 1.387776 |
| C12 | H39 | 1.081129 |
| C13 | H40 | 1.082703 |
| C13 | C18 | 1.381553 |
| C14 | C18 | 1.391601 |
| C14 | C17 | 1.388468 |
| C14 | C19 | 1.478771 |
| C15 | C16 | 1.447876 |
| C15 | C24 | 1.385119 |
| C16 | C19 | 1.348005 |
| C17 | H41 | 1.082904 |
| C18 | H42 | 1.082402 |
| C19 | C29 | 1.422275 |
| C21 | H45 | 1.089466 |
| C21 | H43 | 1.090272 |
| C21 | H44 | 1.091070 |
| C22 | H46 | 1.091476 |
| C22 | H48 | 1.088735 |
| C22 | H47 | 1.090954 |
| C23 | H49 | 1.089484 |
| C23 | H51 | 1.090604 |
| C23 | H50 | 1.091584 |
| C24 | C26 | 1.486398 |
| C24 | C25 | 1.407977 |
| C25 | C28 | 1.488350 |
| C26 | H53 | 1.091668 |
| C26 | H54 | 1.089982 |
| C26 | H52 | 1.090573 |
| C27 | H57 | 1.087751 |
| C27 | H56 | 1.085564 |
| C27 | H55 | 1.090841 |
| C28 | H59 | 1.091555 |
| C28 | H58 | 1.091023 |
| C28 | H60 | 1.088040 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02120578 | Eh |
| Nuclear Repulsion | 2884.56782625 | Eh |
| Electronic Energy | -4132.58903203 | Eh |
| One Electron Energy | -7427.91434359 | Eh |
| Two Electron Energy | 3295.32531156 | Eh |
| Potential Energy | -2490.45349878 | Eh |
| Kinetic Energy | 1242.43229300 | Eh |
| Virial Ratio | 2.00449836 | |
| Dispersion correction | -0.036819724 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.93927 | -26.52058 | 1.41869 |
| y | -13.98814 | 12.35446 | -1.63368 |
| z | 9.33735 | -8.31291 | 1.02443 |
| μ [Debye] | 6.08496 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02120578 | Eh |
| Final Single Point Energy | -1248.05802551 | |
| Nuclear Repulsion | 2884.56782625 | Eh |
| Dispersion correction | -0.036819724 | Eh |
Report data
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