GENERAL INFO
| Title: | picarbutrazox_E_CONF251_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401365 |
| 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 | 1.325483 |
| O1 | C11 | 1.457352 |
| O2 | C20 | 1.411384 |
| O2 | N7 | 1.352930 |
| O3 | C15 | 1.210008 |
| N4 | H40 | 1.011976 |
| N4 | C16 | 1.386965 |
| N4 | C15 | 1.363292 |
| N5 | C17 | 1.320516 |
| N5 | C16 | 1.326345 |
| N6 | C22 | 1.340972 |
| N6 | C30 | 1.447610 |
| N6 | N9 | 1.322799 |
| N7 | C18 | 1.274690 |
| N8 | C22 | 1.314056 |
| N8 | N10 | 1.325206 |
| N9 | N10 | 1.275139 |
| C11 | C14 | 1.522793 |
| C11 | C12 | 1.521623 |
| C11 | C13 | 1.522301 |
| C12 | H33 | 1.090790 |
| C12 | H31 | 1.088350 |
| C12 | H32 | 1.091547 |
| C13 | H36 | 1.090795 |
| C13 | H35 | 1.091493 |
| C13 | H34 | 1.088239 |
| C14 | H37 | 1.089871 |
| C14 | H38 | 1.091443 |
| C14 | H39 | 1.091604 |
| C16 | C21 | 1.393730 |
| C17 | C20 | 1.508913 |
| C17 | C23 | 1.387587 |
| C18 | C19 | 1.479513 |
| C18 | C22 | 1.460171 |
| C19 | C26 | 1.393887 |
| C19 | C25 | 1.390993 |
| C20 | H42 | 1.092262 |
| C20 | H41 | 1.094334 |
| C21 | H43 | 1.077745 |
| C21 | C24 | 1.385727 |
| C23 | C24 | 1.386325 |
| C23 | H44 | 1.082111 |
| C24 | H45 | 1.082474 |
| C25 | C27 | 1.387792 |
| C25 | H46 | 1.082216 |
| C26 | C28 | 1.386170 |
| C26 | H47 | 1.083178 |
| C27 | H48 | 1.082258 |
| C27 | C29 | 1.387698 |
| C28 | H49 | 1.082363 |
| C28 | C29 | 1.388825 |
| C29 | H50 | 1.082373 |
| C30 | H51 | 1.086428 |
| C30 | H53 | 1.086408 |
| C30 | H52 | 1.085614 |
Solvation input
| CPCM Dielectric | -0.04153238Eh |
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 | -1384.99747983 | Eh |
| Nuclear Repulsion | 2960.63066939 | Eh |
| Electronic Energy | -4345.62814922 | Eh |
| One Electron Energy | -7771.27806870 | Eh |
| Two Electron Energy | 3425.64991948 | Eh |
| Potential Energy | -2764.22760937 | Eh |
| Kinetic Energy | 1379.23012954 | Eh |
| Virial Ratio | 2.00418157 | |
| Dispersion correction | -0.028573022 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.25430 | 20.55239 | 1.29809 |
| y | 19.25355 | -17.64837 | 1.60518 |
| z | -0.35722 | -1.37186 | -1.72907 |
| μ [Debye] | 6.84462 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99747983 | Eh |
| Final Single Point Energy | -1385.02605285 | |
| CPCM Dielectric | -0.04153238 | Eh |
| Nuclear Repulsion | 2960.63066939 | Eh |
| Dispersion correction | -0.028573022 | Eh |
Report data
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