GENERAL INFO
| Title: | picarbutrazox_E_CONF317_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401334 |
| 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 | 1.324202 |
| O1 | C11 | 1.459343 |
| O2 | C20 | 1.413361 |
| O2 | N7 | 1.346972 |
| O3 | C15 | 1.210050 |
| N4 | C15 | 1.364890 |
| N4 | H40 | 1.011603 |
| N4 | C16 | 1.387186 |
| N5 | C17 | 1.324582 |
| N5 | C16 | 1.325986 |
| N6 | C30 | 1.448342 |
| N6 | C22 | 1.341344 |
| N6 | N9 | 1.322851 |
| N7 | C18 | 1.274737 |
| N8 | N10 | 1.324865 |
| N8 | C22 | 1.314345 |
| N9 | N10 | 1.275158 |
| C11 | C13 | 1.522512 |
| C11 | C14 | 1.522025 |
| C11 | C12 | 1.521902 |
| C12 | H32 | 1.091476 |
| C12 | H33 | 1.088080 |
| C12 | H31 | 1.090979 |
| C13 | H36 | 1.089889 |
| C13 | H35 | 1.091389 |
| C13 | H34 | 1.091285 |
| C14 | H38 | 1.091488 |
| C14 | H39 | 1.090931 |
| C14 | H37 | 1.088164 |
| C16 | C21 | 1.396729 |
| C17 | C23 | 1.385167 |
| C17 | C20 | 1.505870 |
| C18 | C22 | 1.460036 |
| C18 | C19 | 1.479832 |
| C19 | C25 | 1.392407 |
| C19 | C26 | 1.393779 |
| C20 | H41 | 1.093774 |
| C20 | H42 | 1.092149 |
| C21 | H43 | 1.076938 |
| C21 | C24 | 1.382684 |
| C23 | H44 | 1.081827 |
| C23 | C24 | 1.387089 |
| C24 | H45 | 1.082358 |
| C25 | C27 | 1.386975 |
| C25 | H46 | 1.082403 |
| C26 | H47 | 1.082817 |
| C26 | C28 | 1.386077 |
| C27 | H48 | 1.082152 |
| C27 | C29 | 1.387820 |
| C28 | C29 | 1.388447 |
| C28 | H49 | 1.082330 |
| C29 | H50 | 1.082438 |
| C30 | H52 | 1.086135 |
| C30 | H53 | 1.085692 |
| C30 | H51 | 1.086509 |
Solvation input
| CPCM Dielectric | -0.04187525Eh |
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 | -1385.00027559 | Eh |
| Nuclear Repulsion | 2869.21129351 | Eh |
| Electronic Energy | -4254.21156910 | Eh |
| One Electron Energy | -7588.43999329 | Eh |
| Two Electron Energy | 3334.22842419 | Eh |
| Potential Energy | -2764.23637368 | Eh |
| Kinetic Energy | 1379.23609810 | Eh |
| Virial Ratio | 2.00417925 | |
| Dispersion correction | -0.025778274 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.06480 | 21.46768 | 1.40287 |
| y | 21.87365 | -19.96237 | 1.91128 |
| z | -1.50479 | -0.02579 | -1.53058 |
| μ [Debye] | 7.17297 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00027559 | Eh |
| Final Single Point Energy | -1385.02605386 | |
| CPCM Dielectric | -0.04187525 | Eh |
| Nuclear Repulsion | 2869.21129351 | Eh |
| Dispersion correction | -0.025778274 | Eh |
Report data
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