GENERAL INFO
| Title: | picarbutrazox_E_CONF249_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401367 |
| 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 | 1.325734 |
| O1 | C11 | 1.458740 |
| O2 | C20 | 1.410230 |
| O2 | N7 | 1.352209 |
| O3 | C15 | 1.210188 |
| N4 | C15 | 1.363493 |
| N4 | H40 | 1.012352 |
| N4 | C16 | 1.387389 |
| N5 | C17 | 1.320706 |
| N5 | C16 | 1.327347 |
| N6 | N9 | 1.322531 |
| N6 | C22 | 1.341031 |
| N6 | C30 | 1.447537 |
| N7 | C18 | 1.275089 |
| N8 | C22 | 1.314313 |
| N8 | N10 | 1.325051 |
| N9 | N10 | 1.275259 |
| C11 | C14 | 1.522308 |
| C11 | C12 | 1.521577 |
| C11 | C13 | 1.522536 |
| C12 | H32 | 1.088758 |
| C12 | H33 | 1.091623 |
| C12 | H31 | 1.090960 |
| C13 | H34 | 1.091633 |
| C13 | H35 | 1.090886 |
| C13 | H36 | 1.087925 |
| C14 | H37 | 1.091402 |
| C14 | H39 | 1.090096 |
| C14 | H38 | 1.091599 |
| C16 | C21 | 1.394212 |
| C17 | C20 | 1.508983 |
| C17 | C23 | 1.387854 |
| C18 | C19 | 1.479813 |
| C18 | C22 | 1.459784 |
| C19 | C25 | 1.390507 |
| C19 | C26 | 1.393833 |
| C20 | H42 | 1.092500 |
| C20 | H41 | 1.094239 |
| C21 | H43 | 1.077308 |
| C21 | C24 | 1.385559 |
| C23 | C24 | 1.385652 |
| C23 | H44 | 1.082207 |
| C24 | H45 | 1.082554 |
| C25 | C27 | 1.387938 |
| C25 | H46 | 1.082190 |
| C26 | C28 | 1.386118 |
| C26 | H47 | 1.082933 |
| C27 | H48 | 1.082133 |
| C27 | C29 | 1.387530 |
| C28 | H49 | 1.082348 |
| C28 | C29 | 1.388689 |
| C29 | H50 | 1.082333 |
| C30 | H53 | 1.086434 |
| C30 | H52 | 1.086730 |
| C30 | H51 | 1.085792 |
Solvation input
| CPCM Dielectric | -0.04156419Eh |
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 | -1384.99754438 | Eh |
| Nuclear Repulsion | 2943.05074999 | Eh |
| Electronic Energy | -4328.04829437 | Eh |
| One Electron Energy | -7736.17120196 | Eh |
| Two Electron Energy | 3408.12290760 | Eh |
| Potential Energy | -2764.22045300 | Eh |
| Kinetic Energy | 1379.22290862 | Eh |
| Virial Ratio | 2.00418688 | |
| Dispersion correction | -0.028217917 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.74945 | 20.91491 | 1.16547 |
| y | 20.75355 | -19.20461 | 1.54894 |
| z | -0.78740 | -0.99385 | -1.78125 |
| μ [Debye] | 6.69144 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99754438 | Eh |
| Final Single Point Energy | -1385.02576229 | |
| CPCM Dielectric | -0.04156419 | Eh |
| Nuclear Repulsion | 2943.05074999 | Eh |
| Dispersion correction | -0.028217917 | Eh |
Report data
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