GENERAL INFO
| Title: | picarbutrazox_E_CONF343_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401325 |
| 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 | 1.324014 |
| O1 | C11 | 1.459401 |
| O2 | C20 | 1.420222 |
| O2 | N7 | 1.347076 |
| O3 | C15 | 1.209723 |
| N4 | C16 | 1.386939 |
| N4 | H40 | 1.011303 |
| N4 | C15 | 1.365366 |
| N5 | C16 | 1.324704 |
| N5 | C17 | 1.327847 |
| N6 | C22 | 1.341621 |
| N6 | C30 | 1.447581 |
| N6 | N9 | 1.323159 |
| N7 | C18 | 1.274089 |
| N8 | C22 | 1.314142 |
| N8 | N10 | 1.325327 |
| N9 | N10 | 1.274605 |
| C11 | C14 | 1.521779 |
| C11 | C12 | 1.522089 |
| C11 | C13 | 1.522071 |
| C12 | H31 | 1.090846 |
| C12 | H33 | 1.087833 |
| C12 | H32 | 1.091373 |
| C13 | H35 | 1.091233 |
| C13 | H36 | 1.089864 |
| C13 | H34 | 1.091313 |
| C14 | H39 | 1.088213 |
| C14 | H37 | 1.091464 |
| C14 | H38 | 1.090816 |
| C16 | C21 | 1.398890 |
| C17 | C20 | 1.502726 |
| C17 | C23 | 1.383206 |
| C18 | C22 | 1.459661 |
| C18 | C19 | 1.480070 |
| C19 | C25 | 1.393260 |
| C19 | C26 | 1.391716 |
| C20 | H42 | 1.093058 |
| C20 | H41 | 1.091040 |
| C21 | H43 | 1.076651 |
| C21 | C24 | 1.380726 |
| C23 | H44 | 1.081483 |
| C23 | C24 | 1.388533 |
| C24 | H45 | 1.082156 |
| C25 | C27 | 1.386283 |
| C25 | H46 | 1.082612 |
| C26 | H47 | 1.082171 |
| C26 | C28 | 1.386885 |
| C27 | H48 | 1.082132 |
| C27 | C29 | 1.388202 |
| C28 | H49 | 1.082023 |
| C28 | C29 | 1.387594 |
| C29 | H50 | 1.082387 |
| C30 | H52 | 1.085632 |
| C30 | H51 | 1.086415 |
| C30 | H53 | 1.086372 |
Solvation input
| CPCM Dielectric | -0.04162599Eh |
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 | -1385.00123819 | Eh |
| Nuclear Repulsion | 2841.70340030 | Eh |
| Electronic Energy | -4226.70463849 | Eh |
| One Electron Energy | -7533.21339219 | Eh |
| Two Electron Energy | 3306.50875370 | Eh |
| Potential Energy | -2764.24745875 | Eh |
| Kinetic Energy | 1379.24622056 | Eh |
| Virial Ratio | 2.00417258 | |
| Dispersion correction | -0.025626252 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.63042 | 30.91898 | -0.71145 |
| y | 2.79515 | -3.62235 | -0.82720 |
| z | -10.33818 | 7.48368 | -2.85450 |
| μ [Debye] | 7.76752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00123819 | Eh |
| Final Single Point Energy | -1385.02686444 | |
| CPCM Dielectric | -0.04162599 | Eh |
| Nuclear Repulsion | 2841.7034003 | Eh |
| Dispersion correction | -0.025626252 | Eh |
Report data
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