GENERAL INFO
| Title: | picarbutrazox_E_CONF351_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401322 |
| 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 | 1.459639 |
| O1 | C15 | 1.323975 |
| O2 | C20 | 1.418315 |
| O2 | N7 | 1.345956 |
| O3 | C15 | 1.209754 |
| N4 | H40 | 1.011514 |
| N4 | C15 | 1.365082 |
| N4 | C16 | 1.386875 |
| N5 | C16 | 1.325040 |
| N5 | C17 | 1.326692 |
| N6 | N9 | 1.323091 |
| N6 | C22 | 1.341708 |
| N6 | C30 | 1.447854 |
| N7 | C18 | 1.273867 |
| N8 | N10 | 1.325660 |
| N8 | C22 | 1.314035 |
| N9 | N10 | 1.274646 |
| C11 | C13 | 1.522060 |
| C11 | C14 | 1.522134 |
| C11 | C12 | 1.521963 |
| C12 | H33 | 1.088252 |
| C12 | H32 | 1.090742 |
| C12 | H31 | 1.091454 |
| C13 | H34 | 1.090800 |
| C13 | H35 | 1.087881 |
| C13 | H36 | 1.091412 |
| C14 | H38 | 1.091341 |
| C14 | H39 | 1.089800 |
| C14 | H37 | 1.091298 |
| C16 | C21 | 1.398298 |
| C17 | C23 | 1.384079 |
| C17 | C20 | 1.504046 |
| C18 | C19 | 1.480095 |
| C18 | C22 | 1.459504 |
| C19 | C25 | 1.393565 |
| C19 | C26 | 1.392005 |
| C20 | H42 | 1.093456 |
| C20 | H41 | 1.091639 |
| C21 | C24 | 1.381382 |
| C21 | H43 | 1.076831 |
| C23 | H44 | 1.081607 |
| C23 | C24 | 1.388148 |
| C24 | H45 | 1.082339 |
| C25 | H46 | 1.082736 |
| C25 | C27 | 1.386235 |
| C26 | H47 | 1.082278 |
| C26 | C28 | 1.386973 |
| C27 | H48 | 1.082270 |
| C27 | C29 | 1.388522 |
| C28 | C29 | 1.387857 |
| C28 | H49 | 1.082180 |
| C29 | H50 | 1.082438 |
| C30 | H52 | 1.085638 |
| C30 | H53 | 1.086354 |
| C30 | H51 | 1.086542 |
Solvation input
| CPCM Dielectric | -0.04108764Eh |
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 | -1385.00046490 | Eh |
| Nuclear Repulsion | 2864.55812764 | Eh |
| Electronic Energy | -4249.55859254 | Eh |
| One Electron Energy | -7578.88773314 | Eh |
| Two Electron Energy | 3329.32914061 | Eh |
| Potential Energy | -2764.24224732 | Eh |
| Kinetic Energy | 1379.24178242 | Eh |
| Virial Ratio | 2.00417525 | |
| Dispersion correction | -0.025962434 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.73150 | 29.43190 | -0.29960 |
| y | -1.36890 | 0.36733 | -1.00158 |
| z | -10.22743 | 7.47640 | -2.75103 |
| μ [Debye] | 7.48043 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0004649 | Eh |
| Final Single Point Energy | -1385.02642734 | |
| CPCM Dielectric | -0.04108764 | Eh |
| Nuclear Repulsion | 2864.55812764 | Eh |
| Dispersion correction | -0.025962434 | Eh |
Report data
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