GENERAL INFO
| Title: | picarbutrazox_E_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401296 |
| 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 | 1.459003 |
| O1 | C15 | 1.324513 |
| O2 | C20 | 1.421341 |
| O2 | N7 | 1.347663 |
| O3 | C15 | 1.210015 |
| N4 | H40 | 1.011376 |
| N4 | C15 | 1.365045 |
| N4 | C16 | 1.386896 |
| N5 | C16 | 1.328998 |
| N5 | C17 | 1.324387 |
| N6 | N9 | 1.322989 |
| N6 | C22 | 1.340580 |
| N6 | C30 | 1.448347 |
| N7 | C18 | 1.273868 |
| N8 | C22 | 1.313663 |
| N8 | N10 | 1.325918 |
| N9 | N10 | 1.275406 |
| C11 | C12 | 1.522314 |
| C11 | C14 | 1.522421 |
| C11 | C13 | 1.521888 |
| C12 | H31 | 1.090339 |
| C12 | H33 | 1.090844 |
| C12 | H32 | 1.087620 |
| C13 | H36 | 1.090449 |
| C13 | H34 | 1.087918 |
| C13 | H35 | 1.091230 |
| C14 | H39 | 1.091499 |
| C14 | H38 | 1.091373 |
| C14 | H37 | 1.089790 |
| C16 | C21 | 1.395116 |
| C17 | C20 | 1.504692 |
| C17 | C23 | 1.387791 |
| C18 | C19 | 1.477884 |
| C18 | C22 | 1.459733 |
| C19 | C26 | 1.393315 |
| C19 | C25 | 1.393198 |
| C20 | H42 | 1.092847 |
| C20 | H41 | 1.091563 |
| C21 | H43 | 1.076923 |
| C21 | C24 | 1.383883 |
| C23 | H44 | 1.081605 |
| C23 | C24 | 1.384916 |
| C24 | H45 | 1.082362 |
| C25 | C27 | 1.386199 |
| C25 | H46 | 1.082855 |
| C26 | C28 | 1.386312 |
| C26 | H47 | 1.082443 |
| C27 | H48 | 1.082348 |
| C27 | C29 | 1.388154 |
| C28 | H49 | 1.082377 |
| C28 | C29 | 1.388481 |
| C29 | H50 | 1.082372 |
| C30 | H51 | 1.086333 |
| C30 | H52 | 1.086812 |
| C30 | H53 | 1.085591 |
Solvation input
| CPCM Dielectric | -0.03952443Eh |
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 | -1385.00162862 | Eh |
| Nuclear Repulsion | 2789.31884330 | Eh |
| Electronic Energy | -4174.32047191 | Eh |
| One Electron Energy | -7427.82732455 | Eh |
| Two Electron Energy | 3253.50685263 | Eh |
| Potential Energy | -2764.23536465 | Eh |
| Kinetic Energy | 1379.23373604 | Eh |
| Virial Ratio | 2.00418195 | |
| Dispersion correction | -0.025820373 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.61765 | 29.67539 | -0.94226 |
| y | 15.49488 | -12.52524 | 2.96964 |
| z | -15.48431 | 14.43383 | -1.05049 |
| μ [Debye] | 8.35712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00162862 | Eh |
| Final Single Point Energy | -1385.02744899 | |
| CPCM Dielectric | -0.03952443 | Eh |
| Nuclear Repulsion | 2789.3188433 | Eh |
| Dispersion correction | -0.025820373 | Eh |
Report data
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