GENERAL INFO
| Title: | Cyenopyrafen_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347796 |
| 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 | 1.369025 |
| O1 | C20 | 1.365890 |
| O2 | C20 | 1.191625 |
| N3 | C27 | 1.440419 |
| N3 | N4 | 1.320970 |
| N3 | C15 | 1.358522 |
| N4 | C25 | 1.319662 |
| N5 | C29 | 1.152525 |
| C6 | C7 | 1.524183 |
| C6 | C10 | 1.534437 |
| C6 | C9 | 1.528515 |
| C6 | C8 | 1.534823 |
| C7 | C12 | 1.391667 |
| C7 | C13 | 1.395918 |
| C8 | H30 | 1.091788 |
| C8 | H32 | 1.091396 |
| C8 | H31 | 1.090699 |
| C9 | H35 | 1.091266 |
| C9 | H33 | 1.090837 |
| C9 | H34 | 1.091139 |
| C10 | H37 | 1.090636 |
| C10 | H38 | 1.091699 |
| C10 | H36 | 1.090334 |
| C11 | C22 | 1.529434 |
| C11 | C20 | 1.519251 |
| C11 | C21 | 1.536507 |
| C11 | C23 | 1.528244 |
| C12 | H39 | 1.080719 |
| C12 | C17 | 1.386136 |
| C13 | H40 | 1.083176 |
| C13 | C18 | 1.382990 |
| C14 | C18 | 1.391863 |
| C14 | C17 | 1.387439 |
| C14 | C19 | 1.477423 |
| C15 | C16 | 1.450473 |
| C15 | C24 | 1.383466 |
| C16 | C19 | 1.347284 |
| C17 | H41 | 1.082395 |
| C18 | H42 | 1.082769 |
| C19 | C29 | 1.423510 |
| C21 | H43 | 1.090853 |
| C21 | H45 | 1.090827 |
| C21 | H44 | 1.090772 |
| C22 | H46 | 1.090148 |
| C22 | H48 | 1.090975 |
| C22 | H47 | 1.088870 |
| C23 | H51 | 1.091111 |
| C23 | H49 | 1.088533 |
| C23 | H50 | 1.090752 |
| C24 | C26 | 1.486685 |
| C24 | C25 | 1.408586 |
| C25 | C28 | 1.488203 |
| C26 | H53 | 1.091677 |
| C26 | H54 | 1.089926 |
| C26 | H52 | 1.090564 |
| C27 | H55 | 1.090566 |
| C27 | H56 | 1.085677 |
| C27 | H57 | 1.087970 |
| C28 | H58 | 1.091576 |
| C28 | H59 | 1.088046 |
| C28 | H60 | 1.091011 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.02158950 | Eh |
| Nuclear Repulsion | 2879.26469476 | Eh |
| Electronic Energy | -4127.28628426 | Eh |
| One Electron Energy | -7417.34999107 | Eh |
| Two Electron Energy | 3290.06370681 | Eh |
| Potential Energy | -2490.46301133 | Eh |
| Kinetic Energy | 1242.44142183 | Eh |
| Virial Ratio | 2.00449129 | |
| Dispersion correction | -0.036306800 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.02223 | -25.62987 | 1.39236 |
| y | -13.52812 | 11.95327 | -1.57485 |
| z | 10.87395 | -9.68996 | 1.18400 |
| μ [Debye] | 6.13235 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.0215895 | Eh |
| Final Single Point Energy | -1248.0578963 | |
| Nuclear Repulsion | 2879.26469476 | Eh |
| Dispersion correction | -0.036306800 | Eh |
Report data
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