GENERAL INFO
| Title: | picarbutrazox_E_CONF274_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401357 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.459275 |
| O1 | C15 | 1.324200 |
| O2 | C20 | 1.413446 |
| O2 | N7 | 1.347987 |
| O3 | C15 | 1.209626 |
| N4 | C16 | 1.387362 |
| N4 | H40 | 1.011321 |
| N4 | C15 | 1.365865 |
| N5 | C17 | 1.327742 |
| N5 | C16 | 1.325306 |
| N6 | C22 | 1.341298 |
| N6 | N9 | 1.323003 |
| N6 | C30 | 1.447450 |
| N7 | C18 | 1.275531 |
| N8 | N10 | 1.325232 |
| N8 | C22 | 1.314334 |
| N9 | N10 | 1.274900 |
| C11 | C14 | 1.522024 |
| C11 | C13 | 1.521955 |
| C11 | C12 | 1.522858 |
| C12 | H31 | 1.091482 |
| C12 | H33 | 1.090844 |
| C12 | H32 | 1.087832 |
| C13 | H35 | 1.091341 |
| C13 | H36 | 1.089882 |
| C13 | H34 | 1.091462 |
| C14 | H38 | 1.090833 |
| C14 | H39 | 1.088218 |
| C14 | H37 | 1.091317 |
| C16 | C21 | 1.397184 |
| C17 | C20 | 1.506208 |
| C17 | C23 | 1.385340 |
| C18 | C19 | 1.480160 |
| C18 | C22 | 1.459258 |
| C19 | C25 | 1.393287 |
| C19 | C26 | 1.392344 |
| C20 | H42 | 1.091251 |
| C20 | H41 | 1.094596 |
| C21 | C24 | 1.380334 |
| C21 | H43 | 1.076615 |
| C23 | C24 | 1.388380 |
| C23 | H44 | 1.079698 |
| C24 | H45 | 1.082372 |
| C25 | C27 | 1.386175 |
| C25 | H46 | 1.082444 |
| C26 | H47 | 1.082391 |
| C26 | C28 | 1.386737 |
| C27 | C29 | 1.388378 |
| C27 | H48 | 1.082256 |
| C28 | C29 | 1.387886 |
| C28 | H49 | 1.082177 |
| C29 | H50 | 1.082385 |
| C30 | H53 | 1.086399 |
| C30 | H51 | 1.085586 |
| C30 | H52 | 1.086468 |
Solvation input
| CPCM Dielectric | -0.04015178Eh |
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 | -1385.00127417 | Eh |
| Nuclear Repulsion | 2727.51942109 | Eh |
| Electronic Energy | -4112.52069527 | Eh |
| One Electron Energy | -7304.15306240 | Eh |
| Two Electron Energy | 3191.63236714 | Eh |
| Potential Energy | -2764.22511815 | Eh |
| Kinetic Energy | 1379.22384398 | Eh |
| Virial Ratio | 2.00418890 | |
| Dispersion correction | -0.024813027 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.56163 | 30.23094 | -1.33069 |
| y | 22.81977 | -21.02176 | 1.79800 |
| z | -20.89000 | 18.10477 | -2.78524 |
| μ [Debye] | 9.07998 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00127417 | Eh |
| Final Single Point Energy | -1385.0260872 | |
| CPCM Dielectric | -0.04015178 | Eh |
| Nuclear Repulsion | 2727.51942109 | Eh |
| Dispersion correction | -0.024813027 | Eh |
Report data
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