GENERAL INFO
| Title: | picarbutrazox_Z_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400851 |
| 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 | 1.459314 |
| O1 | C15 | 1.324106 |
| O2 | C20 | 1.418053 |
| O2 | N7 | 1.351992 |
| O3 | C15 | 1.209689 |
| N4 | C15 | 1.365508 |
| N4 | C16 | 1.387612 |
| N4 | H40 | 1.011621 |
| N5 | C16 | 1.325202 |
| N5 | C17 | 1.326808 |
| N6 | C30 | 1.447532 |
| N6 | C22 | 1.335146 |
| N6 | N9 | 1.321801 |
| N7 | C18 | 1.273438 |
| N8 | C22 | 1.310844 |
| N8 | N10 | 1.329722 |
| N9 | N10 | 1.274381 |
| C11 | C13 | 1.522117 |
| C11 | C14 | 1.521871 |
| C11 | C12 | 1.521797 |
| C12 | H33 | 1.091364 |
| C12 | H31 | 1.089714 |
| C12 | H32 | 1.091349 |
| C13 | H36 | 1.090540 |
| C13 | H34 | 1.091236 |
| C13 | H35 | 1.087906 |
| C14 | H37 | 1.091322 |
| C14 | H38 | 1.087873 |
| C14 | H39 | 1.090534 |
| C16 | C21 | 1.398060 |
| C17 | C20 | 1.504225 |
| C17 | C23 | 1.383758 |
| C18 | C22 | 1.475559 |
| C18 | C19 | 1.473240 |
| C19 | C25 | 1.394309 |
| C19 | C26 | 1.398689 |
| C20 | H41 | 1.092875 |
| C20 | H42 | 1.091576 |
| C21 | C24 | 1.380995 |
| C21 | H43 | 1.076509 |
| C23 | H44 | 1.081452 |
| C23 | C24 | 1.387867 |
| C24 | H45 | 1.082298 |
| C25 | C27 | 1.387757 |
| C25 | H46 | 1.081589 |
| C26 | C28 | 1.382946 |
| C26 | H47 | 1.081907 |
| C27 | C29 | 1.385667 |
| C27 | H48 | 1.082138 |
| C28 | C29 | 1.390357 |
| C28 | H49 | 1.082317 |
| C29 | H50 | 1.082303 |
| C30 | H52 | 1.088039 |
| C30 | H53 | 1.085607 |
| C30 | H51 | 1.087415 |
Solvation input
| CPCM Dielectric | -0.03947918Eh |
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 | -1384.99995467 | Eh |
| Nuclear Repulsion | 2860.20477712 | Eh |
| Electronic Energy | -4245.20473179 | Eh |
| One Electron Energy | -7569.45270328 | Eh |
| Two Electron Energy | 3324.24797148 | Eh |
| Potential Energy | -2764.23449869 | Eh |
| Kinetic Energy | 1379.23454402 | Eh |
| Virial Ratio | 2.00418015 | |
| Dispersion correction | -0.026203549 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.56067 | 29.47742 | -2.08326 |
| y | 10.20570 | -10.03729 | 0.16841 |
| z | 14.05401 | -11.72345 | 2.33056 |
| μ [Debye] | 7.95701 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99995467 | Eh |
| Final Single Point Energy | -1385.02615822 | |
| CPCM Dielectric | -0.03947918 | Eh |
| Nuclear Repulsion | 2860.20477712 | Eh |
| Dispersion correction | -0.026203549 | Eh |
Report data
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