GENERAL INFO
| Title: | picarbutrazox_E_CONF455_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401288 |
| 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 | 1.458794 |
| O1 | C15 | 1.324000 |
| O2 | C20 | 1.427078 |
| O2 | N7 | 1.346271 |
| O3 | C15 | 1.209939 |
| N4 | H40 | 1.011259 |
| N4 | C15 | 1.365441 |
| N4 | C16 | 1.386776 |
| N5 | C17 | 1.327950 |
| N5 | C16 | 1.326182 |
| N6 | N9 | 1.323405 |
| N6 | C22 | 1.341685 |
| N6 | C30 | 1.447231 |
| N7 | C18 | 1.275329 |
| N8 | N10 | 1.325187 |
| N8 | C22 | 1.314158 |
| N9 | N10 | 1.274353 |
| C11 | C14 | 1.522047 |
| C11 | C12 | 1.522356 |
| C11 | C13 | 1.521992 |
| C12 | H32 | 1.088142 |
| C12 | H33 | 1.091412 |
| C12 | H31 | 1.090831 |
| C13 | H35 | 1.090739 |
| C13 | H34 | 1.091355 |
| C13 | H36 | 1.088249 |
| C14 | H38 | 1.089772 |
| C14 | H37 | 1.091360 |
| C14 | H39 | 1.091462 |
| C16 | C21 | 1.397659 |
| C17 | C20 | 1.502226 |
| C17 | C23 | 1.385605 |
| C18 | C22 | 1.460346 |
| C18 | C19 | 1.479469 |
| C19 | C26 | 1.392717 |
| C19 | C25 | 1.393935 |
| C20 | H42 | 1.089399 |
| C20 | H41 | 1.092309 |
| C21 | H43 | 1.076979 |
| C21 | C24 | 1.381531 |
| C23 | C24 | 1.387548 |
| C23 | H44 | 1.081264 |
| C24 | H45 | 1.082299 |
| C25 | C27 | 1.385891 |
| C25 | H46 | 1.082287 |
| C26 | C28 | 1.386772 |
| C26 | H47 | 1.082238 |
| C27 | C29 | 1.388434 |
| C27 | H48 | 1.082208 |
| C28 | C29 | 1.387694 |
| C28 | H49 | 1.082187 |
| C29 | H50 | 1.082407 |
| C30 | H51 | 1.086232 |
| C30 | H52 | 1.085518 |
| C30 | H53 | 1.086498 |
Solvation input
| CPCM Dielectric | -0.04188727Eh |
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 | -1385.00003017 | Eh |
| Nuclear Repulsion | 2784.54218941 | Eh |
| Electronic Energy | -4169.54221958 | Eh |
| One Electron Energy | -7418.66592513 | Eh |
| Two Electron Energy | 3249.12370555 | Eh |
| Potential Energy | -2764.23458506 | Eh |
| Kinetic Energy | 1379.23455489 | Eh |
| Virial Ratio | 2.00418020 | |
| Dispersion correction | -0.025171727 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.66079 | 26.51393 | -0.14686 |
| y | 27.94475 | -25.44032 | 2.50443 |
| z | -7.75388 | 5.57880 | -2.17508 |
| μ [Debye] | 8.43966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00003017 | Eh |
| Final Single Point Energy | -1385.02520189 | |
| CPCM Dielectric | -0.04188727 | Eh |
| Nuclear Repulsion | 2784.54218941 | Eh |
| Dispersion correction | -0.025171727 | Eh |
Report data
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