GENERAL INFO
| Title: | picarbutrazox_Z_CONF227_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400953 |
| 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 | C15 | 1.324764 |
| O1 | C11 | 1.458712 |
| O2 | C20 | 1.412839 |
| O2 | N7 | 1.354298 |
| O3 | C15 | 1.209845 |
| N4 | C15 | 1.365371 |
| N4 | H40 | 1.011229 |
| N4 | C16 | 1.387788 |
| N5 | C17 | 1.327032 |
| N5 | C16 | 1.325262 |
| N6 | N9 | 1.322100 |
| N6 | C30 | 1.445893 |
| N6 | C22 | 1.334589 |
| N7 | C18 | 1.274661 |
| N8 | N10 | 1.330454 |
| N8 | C22 | 1.310838 |
| N9 | N10 | 1.274406 |
| C11 | C12 | 1.522000 |
| C11 | C13 | 1.522252 |
| C11 | C14 | 1.522180 |
| C12 | H32 | 1.090952 |
| C12 | H33 | 1.091540 |
| C12 | H31 | 1.088145 |
| C13 | H34 | 1.091320 |
| C13 | H36 | 1.089853 |
| C13 | H35 | 1.091348 |
| C14 | H37 | 1.090865 |
| C14 | H39 | 1.091450 |
| C14 | H38 | 1.088225 |
| C16 | C21 | 1.397206 |
| C17 | C23 | 1.385071 |
| C17 | C20 | 1.504615 |
| C18 | C19 | 1.471810 |
| C18 | C22 | 1.474931 |
| C19 | C25 | 1.398418 |
| C19 | C26 | 1.394543 |
| C20 | H42 | 1.093582 |
| C20 | H41 | 1.091912 |
| C21 | C24 | 1.381319 |
| C21 | H43 | 1.076846 |
| C23 | H44 | 1.080626 |
| C23 | C24 | 1.388480 |
| C24 | H45 | 1.082407 |
| C25 | C27 | 1.382920 |
| C25 | H46 | 1.081766 |
| C26 | C28 | 1.387923 |
| C26 | H47 | 1.081727 |
| C27 | C29 | 1.390435 |
| C27 | H48 | 1.082224 |
| C28 | H49 | 1.082160 |
| C28 | C29 | 1.385611 |
| C29 | H50 | 1.082269 |
| C30 | H52 | 1.086220 |
| C30 | H51 | 1.087515 |
| C30 | H53 | 1.086203 |
Solvation input
| CPCM Dielectric | -0.03890659Eh |
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 | -1385.00085536 | Eh |
| Nuclear Repulsion | 2722.67731750 | Eh |
| Electronic Energy | -4107.67817286 | Eh |
| One Electron Energy | -7294.95453524 | Eh |
| Two Electron Energy | 3187.27636238 | Eh |
| Potential Energy | -2764.21120442 | Eh |
| Kinetic Energy | 1379.21034906 | Eh |
| Virial Ratio | 2.00419842 | |
| Dispersion correction | -0.024602242 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.50630 | 36.60470 | -0.90160 |
| y | 10.38994 | -7.94582 | 2.44413 |
| z | 2.10353 | -4.16659 | -2.06306 |
| μ [Debye] | 8.44660 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00085536 | Eh |
| Final Single Point Energy | -1385.0254576 | |
| CPCM Dielectric | -0.03890659 | Eh |
| Nuclear Repulsion | 2722.6773175 | Eh |
| Dispersion correction | -0.024602242 | Eh |
Report data
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