GENERAL INFO
| Title: | picarbutrazox_Z_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400870 |
| 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 | 1.458290 |
| O1 | C15 | 1.324167 |
| O2 | N7 | 1.350603 |
| O2 | C20 | 1.423228 |
| O3 | C15 | 1.209673 |
| N4 | C15 | 1.365383 |
| N4 | H40 | 1.011351 |
| N4 | C16 | 1.386149 |
| N5 | C16 | 1.324629 |
| N5 | C17 | 1.327540 |
| N6 | C30 | 1.446913 |
| N6 | N9 | 1.321917 |
| N6 | C22 | 1.335799 |
| N7 | C18 | 1.273604 |
| N8 | C22 | 1.311249 |
| N8 | N10 | 1.329182 |
| N9 | N10 | 1.274242 |
| C11 | C13 | 1.521746 |
| C11 | C14 | 1.522236 |
| C11 | C12 | 1.522214 |
| C12 | H31 | 1.091371 |
| C12 | H33 | 1.088291 |
| C12 | H32 | 1.090703 |
| C13 | H35 | 1.091334 |
| C13 | H34 | 1.088377 |
| C13 | H36 | 1.090676 |
| C14 | H39 | 1.091428 |
| C14 | H37 | 1.089660 |
| C14 | H38 | 1.091469 |
| C16 | C21 | 1.398461 |
| C17 | C23 | 1.383436 |
| C17 | C20 | 1.502237 |
| C18 | C22 | 1.474499 |
| C18 | C19 | 1.474350 |
| C19 | C26 | 1.394209 |
| C19 | C25 | 1.398576 |
| C20 | H42 | 1.090537 |
| C20 | H41 | 1.092245 |
| C21 | C24 | 1.381283 |
| C21 | H43 | 1.077271 |
| C23 | H44 | 1.081450 |
| C23 | C24 | 1.389092 |
| C24 | H45 | 1.082325 |
| C25 | H46 | 1.081919 |
| C25 | C27 | 1.382924 |
| C26 | H47 | 1.081561 |
| C26 | C28 | 1.388092 |
| C27 | H48 | 1.082344 |
| C27 | C29 | 1.390085 |
| C28 | C29 | 1.385775 |
| C28 | H49 | 1.082157 |
| C29 | H50 | 1.082338 |
| C30 | H52 | 1.087317 |
| C30 | H51 | 1.087248 |
| C30 | H53 | 1.085880 |
Solvation input
| CPCM Dielectric | -0.03863140Eh |
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 | -1384.99966485 | Eh |
| Nuclear Repulsion | 2838.34340058 | Eh |
| Electronic Energy | -4223.34306543 | Eh |
| One Electron Energy | -7525.64296004 | Eh |
| Two Electron Energy | 3302.29989461 | Eh |
| Potential Energy | -2764.23475670 | Eh |
| Kinetic Energy | 1379.23509185 | Eh |
| Virial Ratio | 2.00417954 | |
| Dispersion correction | -0.026278306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.82248 | 30.94381 | -1.87866 |
| y | 6.20467 | -6.41336 | -0.20870 |
| z | 12.69949 | -10.27925 | 2.42024 |
| μ [Debye] | 7.80563 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99966485 | Eh |
| Final Single Point Energy | -1385.02594315 | |
| CPCM Dielectric | -0.0386314 | Eh |
| Nuclear Repulsion | 2838.34340058 | Eh |
| Dispersion correction | -0.026278306 | Eh |
Report data
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