GENERAL INFO
| Title: | picarbutrazox_E_CONF358_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401321 |
| 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 | 1.324116 |
| O1 | C11 | 1.459571 |
| O2 | C20 | 1.418973 |
| O2 | N7 | 1.344689 |
| O3 | C15 | 1.209973 |
| N4 | C16 | 1.387046 |
| N4 | H40 | 1.011541 |
| N4 | C15 | 1.365448 |
| N5 | C17 | 1.326834 |
| N5 | C16 | 1.325578 |
| N6 | C30 | 1.448077 |
| N6 | C22 | 1.341842 |
| N6 | N9 | 1.323297 |
| N7 | C18 | 1.273253 |
| N8 | N10 | 1.325588 |
| N8 | C22 | 1.313791 |
| N9 | N10 | 1.274498 |
| C11 | C12 | 1.521988 |
| C11 | C13 | 1.522315 |
| C11 | C14 | 1.522069 |
| C12 | H31 | 1.089897 |
| C12 | H32 | 1.091386 |
| C12 | H33 | 1.091349 |
| C13 | H36 | 1.091421 |
| C13 | H35 | 1.090825 |
| C13 | H34 | 1.087994 |
| C14 | H37 | 1.090862 |
| C14 | H39 | 1.088191 |
| C14 | H38 | 1.091535 |
| C16 | C21 | 1.398464 |
| C17 | C23 | 1.383868 |
| C17 | C20 | 1.504281 |
| C18 | C22 | 1.459257 |
| C18 | C19 | 1.480138 |
| C19 | C26 | 1.391810 |
| C19 | C25 | 1.392933 |
| C20 | H42 | 1.091671 |
| C20 | H41 | 1.093654 |
| C21 | H43 | 1.076635 |
| C21 | C24 | 1.380996 |
| C23 | H44 | 1.081569 |
| C23 | C24 | 1.387704 |
| C24 | H45 | 1.082354 |
| C25 | H46 | 1.082969 |
| C25 | C27 | 1.386562 |
| C26 | C28 | 1.386873 |
| C26 | H47 | 1.082187 |
| C27 | C29 | 1.388431 |
| C27 | H48 | 1.082211 |
| C28 | C29 | 1.387765 |
| C28 | H49 | 1.082167 |
| C29 | H50 | 1.082444 |
| C30 | H53 | 1.086005 |
| C30 | H51 | 1.085638 |
| C30 | H52 | 1.086781 |
Solvation input
| CPCM Dielectric | -0.04099115Eh |
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 | -1385.00036243 | Eh |
| Nuclear Repulsion | 2871.50267099 | Eh |
| Electronic Energy | -4256.50303342 | Eh |
| One Electron Energy | -7592.71411144 | Eh |
| Two Electron Energy | 3336.21107801 | Eh |
| Potential Energy | -2764.24367022 | Eh |
| Kinetic Energy | 1379.24330778 | Eh |
| Virial Ratio | 2.00417407 | |
| Dispersion correction | -0.026235779 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.46534 | 24.02384 | 0.55851 |
| y | 19.47371 | -17.34488 | 2.12883 |
| z | -5.13131 | 3.13166 | -1.99965 |
| μ [Debye] | 7.55836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00036243 | Eh |
| Final Single Point Energy | -1385.02659821 | |
| CPCM Dielectric | -0.04099115 | Eh |
| Nuclear Repulsion | 2871.50267099 | Eh |
| Dispersion correction | -0.026235779 | Eh |
Report data
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