GENERAL INFO
| Title: | picarbutrazox_Z_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400889 |
| 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 | 1.454087 |
| O1 | C15 | 1.326545 |
| O2 | N7 | 1.361776 |
| O2 | C20 | 1.412059 |
| O3 | C15 | 1.211168 |
| N4 | C15 | 1.360343 |
| N4 | H40 | 1.021103 |
| N4 | C16 | 1.385011 |
| N5 | C16 | 1.326580 |
| N5 | C17 | 1.318227 |
| N6 | C22 | 1.332434 |
| N6 | N9 | 1.323812 |
| N6 | C30 | 1.446157 |
| N7 | C18 | 1.272721 |
| N8 | N10 | 1.329673 |
| N8 | C22 | 1.311907 |
| N9 | N10 | 1.272828 |
| C11 | C12 | 1.522499 |
| C11 | C13 | 1.522622 |
| C11 | C14 | 1.522265 |
| C12 | H32 | 1.091447 |
| C12 | H31 | 1.090891 |
| C12 | H33 | 1.087935 |
| C13 | H36 | 1.091458 |
| C13 | H34 | 1.091477 |
| C13 | H35 | 1.089844 |
| C14 | H38 | 1.091521 |
| C14 | H39 | 1.090758 |
| C14 | H37 | 1.088626 |
| C16 | C21 | 1.394390 |
| C17 | C23 | 1.388054 |
| C17 | C20 | 1.509613 |
| C18 | C22 | 1.476018 |
| C18 | C19 | 1.472615 |
| C19 | C26 | 1.397350 |
| C19 | C25 | 1.394838 |
| C20 | H42 | 1.091803 |
| C20 | H41 | 1.094850 |
| C21 | H43 | 1.077474 |
| C21 | C24 | 1.386271 |
| C23 | H44 | 1.082140 |
| C23 | C24 | 1.386099 |
| C24 | H45 | 1.082526 |
| C25 | C27 | 1.386965 |
| C25 | H46 | 1.081754 |
| C26 | C28 | 1.384070 |
| C26 | H47 | 1.081969 |
| C27 | H48 | 1.082124 |
| C27 | C29 | 1.386676 |
| C28 | H49 | 1.082238 |
| C28 | C29 | 1.389556 |
| C29 | H50 | 1.082299 |
| C30 | H53 | 1.085529 |
| C30 | H52 | 1.087328 |
| C30 | H51 | 1.087200 |
Solvation input
| CPCM Dielectric | -0.03667872Eh |
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 | -1384.99689345 | Eh |
| Nuclear Repulsion | 2981.70293997 | Eh |
| Electronic Energy | -4366.69983342 | Eh |
| One Electron Energy | -7815.02399799 | Eh |
| Two Electron Energy | 3448.32416457 | Eh |
| Potential Energy | -2764.24992142 | Eh |
| Kinetic Energy | 1379.25302798 | Eh |
| Virial Ratio | 2.00416448 | |
| Dispersion correction | -0.027948390 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.64341 | 17.45849 | 2.81508 |
| y | 13.04025 | -12.92640 | 0.11386 |
| z | 5.32504 | -5.40901 | -0.08397 |
| μ [Debye] | 7.16439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99689345 | Eh |
| Final Single Point Energy | -1385.02484184 | |
| CPCM Dielectric | -0.03667872 | Eh |
| Nuclear Repulsion | 2981.70293997 | Eh |
| Dispersion correction | -0.027948390 | Eh |
Report data
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