GENERAL INFO
| Title: | picarbutrazox_E_CONF243_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401370 |
| 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 | 1.325492 |
| O1 | C11 | 1.457182 |
| O2 | C20 | 1.410897 |
| O2 | N7 | 1.352464 |
| O3 | C15 | 1.210039 |
| N4 | H40 | 1.012092 |
| N4 | C16 | 1.386852 |
| N4 | C15 | 1.363363 |
| N5 | C17 | 1.320745 |
| N5 | C16 | 1.326582 |
| N6 | C22 | 1.340839 |
| N6 | C30 | 1.447425 |
| N6 | N9 | 1.322685 |
| N7 | C18 | 1.274779 |
| N8 | C22 | 1.314305 |
| N8 | N10 | 1.325214 |
| N9 | N10 | 1.275134 |
| C11 | C12 | 1.522694 |
| C11 | C13 | 1.521668 |
| C11 | C14 | 1.522326 |
| C12 | H31 | 1.089815 |
| C12 | H32 | 1.091396 |
| C12 | H33 | 1.091569 |
| C13 | H35 | 1.090741 |
| C13 | H34 | 1.088343 |
| C13 | H36 | 1.091507 |
| C14 | H39 | 1.090793 |
| C14 | H37 | 1.091419 |
| C14 | H38 | 1.088153 |
| C16 | C21 | 1.393947 |
| C17 | C20 | 1.508669 |
| C17 | C23 | 1.387439 |
| C18 | C19 | 1.479722 |
| C18 | C22 | 1.459789 |
| C19 | C26 | 1.393712 |
| C19 | C25 | 1.390802 |
| C20 | H42 | 1.092358 |
| C20 | H41 | 1.094212 |
| C21 | H43 | 1.077593 |
| C21 | C24 | 1.385515 |
| C23 | C24 | 1.386122 |
| C23 | H44 | 1.082111 |
| C24 | H45 | 1.082440 |
| C25 | C27 | 1.387785 |
| C25 | H46 | 1.082245 |
| C26 | C28 | 1.386178 |
| C26 | H47 | 1.083088 |
| C27 | H48 | 1.082236 |
| C27 | C29 | 1.387735 |
| C28 | H49 | 1.082383 |
| C28 | C29 | 1.388740 |
| C29 | H50 | 1.082343 |
| C30 | H52 | 1.086371 |
| C30 | H51 | 1.086444 |
| C30 | H53 | 1.085631 |
Solvation input
| CPCM Dielectric | -0.04174905Eh |
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 | -1384.99772794 | Eh |
| Nuclear Repulsion | 2950.94817359 | Eh |
| Electronic Energy | -4335.94590153 | Eh |
| One Electron Energy | -7751.92528635 | Eh |
| Two Electron Energy | 3415.97938482 | Eh |
| Potential Energy | -2764.23003376 | Eh |
| Kinetic Energy | 1379.23230582 | Eh |
| Virial Ratio | 2.00418017 | |
| Dispersion correction | -0.028349422 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.40289 | 20.66147 | 1.25858 |
| y | 20.09376 | -18.46743 | 1.62632 |
| z | -0.73749 | -1.01218 | -1.74967 |
| μ [Debye] | 6.86300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99772794 | Eh |
| Final Single Point Energy | -1385.02607736 | |
| CPCM Dielectric | -0.04174905 | Eh |
| Nuclear Repulsion | 2950.94817359 | Eh |
| Dispersion correction | -0.028349422 | Eh |
Report data
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