GENERAL INFO
| Title: | picarbutrazox_Z_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400897 |
| 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 | 1.326409 |
| O1 | C11 | 1.456987 |
| O2 | C20 | 1.412199 |
| O2 | N7 | 1.360858 |
| O3 | C15 | 1.211368 |
| N4 | C16 | 1.387194 |
| N4 | H40 | 1.020725 |
| N4 | C15 | 1.361375 |
| N5 | C16 | 1.326397 |
| N5 | C17 | 1.318785 |
| N6 | C22 | 1.332479 |
| N6 | C30 | 1.446840 |
| N6 | N9 | 1.323410 |
| N7 | C18 | 1.272816 |
| N8 | N10 | 1.329863 |
| N8 | C22 | 1.312165 |
| N9 | N10 | 1.273209 |
| C11 | C12 | 1.522390 |
| C11 | C14 | 1.522854 |
| C11 | C13 | 1.521824 |
| C12 | H32 | 1.088109 |
| C12 | H31 | 1.090990 |
| C12 | H33 | 1.091561 |
| C13 | H34 | 1.091013 |
| C13 | H36 | 1.091470 |
| C13 | H35 | 1.088331 |
| C14 | H38 | 1.091273 |
| C14 | H37 | 1.091467 |
| C14 | H39 | 1.089912 |
| C16 | C21 | 1.395071 |
| C17 | C23 | 1.387712 |
| C17 | C20 | 1.509647 |
| C18 | C22 | 1.476060 |
| C18 | C19 | 1.472124 |
| C19 | C26 | 1.397637 |
| C19 | C25 | 1.394855 |
| C20 | H41 | 1.091834 |
| C20 | H42 | 1.094791 |
| C21 | C24 | 1.386247 |
| C21 | H43 | 1.077219 |
| C23 | H44 | 1.082218 |
| C23 | C24 | 1.386192 |
| C24 | H45 | 1.082578 |
| C25 | H46 | 1.081874 |
| C25 | C27 | 1.387221 |
| C26 | C28 | 1.383692 |
| C26 | H47 | 1.081807 |
| C27 | H48 | 1.082129 |
| C27 | C29 | 1.386560 |
| C28 | H49 | 1.082224 |
| C28 | C29 | 1.389816 |
| C29 | H50 | 1.082307 |
| C30 | H53 | 1.086649 |
| C30 | H52 | 1.087335 |
| C30 | H51 | 1.085207 |
Solvation input
| CPCM Dielectric | -0.03723628Eh |
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 | -1384.99726551 | Eh |
| Nuclear Repulsion | 2978.39697810 | Eh |
| Electronic Energy | -4363.39424361 | Eh |
| One Electron Energy | -7808.40796249 | Eh |
| Two Electron Energy | 3445.01371888 | Eh |
| Potential Energy | -2764.22995549 | Eh |
| Kinetic Energy | 1379.23268998 | Eh |
| Virial Ratio | 2.00417955 | |
| Dispersion correction | -0.027807852 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.81029 | 17.61022 | 2.79992 |
| y | 12.00558 | -11.84217 | 0.16341 |
| z | -8.60100 | 8.29654 | -0.30446 |
| μ [Debye] | 7.17083 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99726551 | Eh |
| Final Single Point Energy | -1385.02507336 | |
| CPCM Dielectric | -0.03723628 | Eh |
| Nuclear Repulsion | 2978.3969781 | Eh |
| Dispersion correction | -0.027807852 | Eh |
Report data
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