GENERAL INFO
| Title: | Cyenopyrafen_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347808 |
| 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 | 1.369826 |
| O1 | C20 | 1.366527 |
| O2 | C20 | 1.192150 |
| N3 | N4 | 1.320772 |
| N3 | C27 | 1.440176 |
| N3 | C15 | 1.358637 |
| N4 | C25 | 1.319621 |
| N5 | C29 | 1.153054 |
| C6 | C7 | 1.524004 |
| C6 | C8 | 1.534350 |
| C6 | C10 | 1.534270 |
| C6 | C9 | 1.528651 |
| C7 | C13 | 1.390478 |
| C7 | C12 | 1.397474 |
| C8 | H31 | 1.090098 |
| C8 | H30 | 1.091749 |
| C8 | H32 | 1.090682 |
| C9 | H35 | 1.091337 |
| C9 | H33 | 1.090808 |
| C9 | H34 | 1.091233 |
| C10 | H37 | 1.091145 |
| C10 | H36 | 1.090218 |
| C10 | H38 | 1.091821 |
| C11 | C23 | 1.532778 |
| C11 | C20 | 1.517417 |
| C11 | C22 | 1.526646 |
| C11 | C21 | 1.535144 |
| C12 | H39 | 1.082776 |
| C12 | C17 | 1.381617 |
| C13 | H40 | 1.080941 |
| C13 | C18 | 1.388043 |
| C14 | C18 | 1.387006 |
| C14 | C17 | 1.391300 |
| C14 | C19 | 1.481263 |
| C15 | C16 | 1.450100 |
| C15 | C24 | 1.384628 |
| C16 | C19 | 1.345411 |
| C17 | H41 | 1.081947 |
| C18 | H42 | 1.083009 |
| C19 | C29 | 1.422820 |
| C21 | H45 | 1.090900 |
| C21 | H44 | 1.089170 |
| C21 | H43 | 1.091165 |
| C22 | H46 | 1.089101 |
| C22 | H47 | 1.090673 |
| C22 | H48 | 1.089910 |
| C23 | H50 | 1.090807 |
| C23 | H49 | 1.088744 |
| C23 | H51 | 1.091622 |
| C24 | C25 | 1.408209 |
| C24 | C26 | 1.486639 |
| C25 | C28 | 1.488258 |
| C26 | H53 | 1.091701 |
| C26 | H54 | 1.090076 |
| C26 | H52 | 1.090523 |
| C27 | H56 | 1.087739 |
| C27 | H55 | 1.085572 |
| C27 | H57 | 1.090816 |
| C28 | H58 | 1.088063 |
| C28 | H60 | 1.091528 |
| C28 | H59 | 1.090978 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02153151 | Eh |
| Nuclear Repulsion | 2874.15998873 | Eh |
| Electronic Energy | -4122.18152024 | Eh |
| One Electron Energy | -7407.15448825 | Eh |
| Two Electron Energy | 3284.97296801 | Eh |
| Potential Energy | -2490.45910080 | Eh |
| Kinetic Energy | 1242.43756928 | Eh |
| Virial Ratio | 2.00449436 | |
| Dispersion correction | -0.036259335 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.49842 | -26.08477 | 1.41365 |
| y | -13.59526 | 11.93826 | -1.65700 |
| z | 9.44186 | -8.37690 | 1.06497 |
| μ [Debye] | 6.16259 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.02153151 | Eh |
| Final Single Point Energy | -1248.05779085 | |
| Nuclear Repulsion | 2874.15998873 | Eh |
| Dispersion correction | -0.036259335 | Eh |
Report data
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