GENERAL INFO
| Title: | picarbutrazox_E_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401259 |
| 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 | 1.459397 |
| O1 | C15 | 1.324789 |
| O2 | N7 | 1.345082 |
| O2 | C20 | 1.428126 |
| O3 | C15 | 1.209554 |
| N4 | H40 | 1.011335 |
| N4 | C15 | 1.364876 |
| N4 | C16 | 1.387680 |
| N5 | C17 | 1.326722 |
| N5 | C16 | 1.326629 |
| N6 | C22 | 1.341846 |
| N6 | C30 | 1.447470 |
| N6 | N9 | 1.323357 |
| N7 | C18 | 1.274082 |
| N8 | C22 | 1.314193 |
| N8 | N10 | 1.325393 |
| N9 | N10 | 1.274420 |
| C11 | C14 | 1.521976 |
| C11 | C13 | 1.522333 |
| C11 | C12 | 1.522245 |
| C12 | H31 | 1.091391 |
| C12 | H33 | 1.089752 |
| C12 | H32 | 1.091482 |
| C13 | H36 | 1.087594 |
| C13 | H34 | 1.090578 |
| C13 | H35 | 1.091306 |
| C14 | H38 | 1.087754 |
| C14 | H39 | 1.090340 |
| C14 | H37 | 1.091115 |
| C16 | C21 | 1.396552 |
| C17 | C23 | 1.386504 |
| C17 | C20 | 1.502815 |
| C18 | C22 | 1.459546 |
| C18 | C19 | 1.479375 |
| C19 | C25 | 1.392829 |
| C19 | C26 | 1.393317 |
| C20 | H42 | 1.089391 |
| C20 | H41 | 1.091718 |
| C21 | H43 | 1.077166 |
| C21 | C24 | 1.382635 |
| C23 | H44 | 1.081789 |
| C23 | C24 | 1.386667 |
| C24 | H45 | 1.082272 |
| C25 | C27 | 1.386532 |
| C25 | H46 | 1.082860 |
| C26 | C28 | 1.386466 |
| C26 | H47 | 1.082929 |
| C27 | C29 | 1.388153 |
| C27 | H48 | 1.082562 |
| C28 | H49 | 1.082466 |
| C28 | C29 | 1.388882 |
| C29 | H50 | 1.082415 |
| C30 | H52 | 1.086847 |
| C30 | H51 | 1.086316 |
| C30 | H53 | 1.087035 |
Solvation input
| CPCM Dielectric | -0.04078004Eh |
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 | -1384.99986100 | Eh |
| Nuclear Repulsion | 2838.18082883 | Eh |
| Electronic Energy | -4223.18068983 | Eh |
| One Electron Energy | -7525.93561480 | Eh |
| Two Electron Energy | 3302.75492497 | Eh |
| Potential Energy | -2764.23543511 | Eh |
| Kinetic Energy | 1379.23557411 | Eh |
| Virial Ratio | 2.00417933 | |
| Dispersion correction | -0.025810392 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.53976 | 25.86906 | 0.32930 |
| y | 7.92054 | -7.38567 | 0.53487 |
| z | -13.56115 | 10.70870 | -2.85245 |
| μ [Debye] | 7.42406 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.999861 | Eh |
| Final Single Point Energy | -1385.02567139 | |
| CPCM Dielectric | -0.04078004 | Eh |
| Nuclear Repulsion | 2838.18082883 | Eh |
| Dispersion correction | -0.025810392 | Eh |
Report data
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