GENERAL INFO
| Title: | picarbutrazox_Z_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400850 |
| 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 | 1.459496 |
| O1 | C15 | 1.324012 |
| O2 | C20 | 1.427327 |
| O2 | N7 | 1.349752 |
| O3 | C15 | 1.210051 |
| N4 | H40 | 1.011449 |
| N4 | C16 | 1.387575 |
| N4 | C15 | 1.365603 |
| N5 | C17 | 1.328829 |
| N5 | C16 | 1.325721 |
| N6 | C30 | 1.446136 |
| N6 | C22 | 1.336175 |
| N6 | N9 | 1.321452 |
| N7 | C18 | 1.273694 |
| N8 | C22 | 1.311081 |
| N8 | N10 | 1.329817 |
| N9 | N10 | 1.274334 |
| C11 | C13 | 1.521580 |
| C11 | C12 | 1.522180 |
| C11 | C14 | 1.522720 |
| C12 | H33 | 1.089854 |
| C12 | H31 | 1.091290 |
| C12 | H32 | 1.091416 |
| C13 | H35 | 1.088608 |
| C13 | H36 | 1.091337 |
| C13 | H34 | 1.091862 |
| C14 | H39 | 1.091078 |
| C14 | H37 | 1.091737 |
| C14 | H38 | 1.088053 |
| C16 | C21 | 1.398208 |
| C17 | C20 | 1.501554 |
| C17 | C23 | 1.384602 |
| C18 | C19 | 1.474320 |
| C18 | C22 | 1.473916 |
| C19 | C26 | 1.398012 |
| C19 | C25 | 1.394085 |
| C20 | H42 | 1.092198 |
| C20 | H41 | 1.089473 |
| C21 | C24 | 1.380799 |
| C21 | H43 | 1.076843 |
| C23 | H44 | 1.081201 |
| C23 | C24 | 1.387691 |
| C24 | H45 | 1.082128 |
| C25 | C27 | 1.387907 |
| C25 | H46 | 1.081717 |
| C26 | C28 | 1.383253 |
| C26 | H47 | 1.081825 |
| C27 | C29 | 1.386109 |
| C27 | H48 | 1.082217 |
| C28 | C29 | 1.389861 |
| C28 | H49 | 1.082248 |
| C29 | H50 | 1.082285 |
| C30 | H52 | 1.086023 |
| C30 | H51 | 1.085726 |
| C30 | H53 | 1.087228 |
Solvation input
| CPCM Dielectric | -0.03814369Eh |
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 | -1384.99969903 | Eh |
| Nuclear Repulsion | 2809.37188870 | Eh |
| Electronic Energy | -4194.37158772 | Eh |
| One Electron Energy | -7467.71780877 | Eh |
| Two Electron Energy | 3273.34622105 | Eh |
| Potential Energy | -2764.22590462 | Eh |
| Kinetic Energy | 1379.22620559 | Eh |
| Virial Ratio | 2.00418604 | |
| Dispersion correction | -0.026006047 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.50161 | 34.25467 | -2.24694 |
| y | -2.73880 | 1.46014 | -1.27866 |
| z | -11.50462 | 9.51612 | -1.98850 |
| μ [Debye] | 8.29026 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99969903 | Eh |
| Final Single Point Energy | -1385.02570507 | |
| CPCM Dielectric | -0.03814369 | Eh |
| Nuclear Repulsion | 2809.3718887 | Eh |
| Dispersion correction | -0.026006047 | Eh |
Report data
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