GENERAL INFO
| Title: | picarbutrazox_E_CONF404_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/277195 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.458597 |
| O1 | C15 | 1.324225 |
| O2 | C20 | 1.417482 |
| O2 | N7 | 1.343283 |
| O3 | C15 | 1.209885 |
| N4 | C16 | 1.386815 |
| N4 | C15 | 1.365280 |
| N4 | H40 | 1.011366 |
| N5 | C17 | 1.327128 |
| N5 | C16 | 1.324638 |
| N6 | C30 | 1.447667 |
| N6 | C22 | 1.341638 |
| N6 | N9 | 1.323202 |
| N7 | C18 | 1.275551 |
| N8 | N10 | 1.325013 |
| N8 | C22 | 1.314113 |
| N9 | N10 | 1.274520 |
| C11 | C14 | 1.522403 |
| C11 | C12 | 1.522283 |
| C11 | C13 | 1.521926 |
| C12 | H31 | 1.091373 |
| C12 | H32 | 1.090723 |
| C12 | H33 | 1.088163 |
| C13 | H36 | 1.091481 |
| C13 | H34 | 1.090734 |
| C13 | H35 | 1.088275 |
| C14 | H37 | 1.091417 |
| C14 | H39 | 1.091409 |
| C14 | H38 | 1.089815 |
| C16 | C21 | 1.397198 |
| C17 | C20 | 1.499987 |
| C17 | C23 | 1.385150 |
| C18 | C19 | 1.479239 |
| C18 | C22 | 1.459867 |
| C19 | C26 | 1.393716 |
| C19 | C25 | 1.392878 |
| C20 | H41 | 1.095643 |
| C20 | H42 | 1.093377 |
| C21 | C24 | 1.381299 |
| C21 | H43 | 1.076967 |
| C23 | C24 | 1.388839 |
| C23 | H44 | 1.080350 |
| C24 | H45 | 1.082357 |
| C25 | C27 | 1.386667 |
| C25 | H46 | 1.082306 |
| C26 | C28 | 1.386268 |
| C26 | H47 | 1.082227 |
| C27 | C29 | 1.387731 |
| C27 | H48 | 1.082141 |
| C28 | C29 | 1.388385 |
| C28 | H49 | 1.082210 |
| C29 | H50 | 1.082449 |
| C30 | H53 | 1.086488 |
| C30 | H51 | 1.086305 |
| C30 | H52 | 1.085611 |
Solvation input
| CPCM Dielectric | -0.03903565Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1385.00082121 | Eh |
| Nuclear Repulsion | 2686.87520780 | Eh |
| Electronic Energy | -4071.87602901 | Eh |
| One Electron Energy | -7223.01904326 | Eh |
| Two Electron Energy | 3151.14301425 | Eh |
| Potential Energy | -2764.22550045 | Eh |
| Kinetic Energy | 1379.22467924 | Eh |
| Virial Ratio | 2.00418796 | |
| Dispersion correction | -0.023980981 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.29745 | 33.35737 | -2.94008 |
| y | 23.80417 | -22.31927 | 1.48491 |
| z | -15.02672 | 14.61574 | -0.41098 |
| μ [Debye] | 8.43707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00082121 | Eh |
| CPCM Dielectric | -0.03903565 | Eh |
| Nuclear Repulsion | 2686.8752078 | Eh |
| Dispersion correction | -0.023980981 | Eh |
Report data
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