GENERAL INFO
| Title: | picarbutrazox_E_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401323 |
| 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 | 1.459356 |
| O1 | C15 | 1.324383 |
| O2 | C20 | 1.427932 |
| O2 | N7 | 1.344902 |
| O3 | C15 | 1.209726 |
| N4 | H40 | 1.011620 |
| N4 | C16 | 1.387462 |
| N4 | C15 | 1.365359 |
| N5 | C17 | 1.327384 |
| N5 | C16 | 1.326412 |
| N6 | C22 | 1.341577 |
| N6 | C30 | 1.447556 |
| N6 | N9 | 1.323459 |
| N7 | C18 | 1.274772 |
| N8 | C22 | 1.314474 |
| N8 | N10 | 1.325230 |
| N9 | N10 | 1.274588 |
| C11 | C14 | 1.522127 |
| C11 | C12 | 1.522099 |
| C11 | C13 | 1.522041 |
| C12 | H33 | 1.091323 |
| C12 | H32 | 1.087895 |
| C12 | H31 | 1.090712 |
| C13 | H36 | 1.087926 |
| C13 | H35 | 1.090684 |
| C13 | H34 | 1.091339 |
| C14 | H39 | 1.089793 |
| C14 | H38 | 1.091394 |
| C14 | H37 | 1.091455 |
| C16 | C21 | 1.396927 |
| C17 | C23 | 1.385820 |
| C17 | C20 | 1.502544 |
| C18 | C19 | 1.479656 |
| C18 | C22 | 1.459362 |
| C19 | C25 | 1.392850 |
| C19 | C26 | 1.392712 |
| C20 | H42 | 1.089537 |
| C20 | H41 | 1.091772 |
| C21 | H43 | 1.077138 |
| C21 | C24 | 1.381960 |
| C23 | H44 | 1.081615 |
| C23 | C24 | 1.386906 |
| C24 | H45 | 1.082221 |
| C25 | C27 | 1.386658 |
| C25 | H46 | 1.082427 |
| C26 | C28 | 1.386567 |
| C26 | H47 | 1.082546 |
| C27 | H48 | 1.082251 |
| C27 | C29 | 1.388274 |
| C28 | C29 | 1.387973 |
| C28 | H49 | 1.082205 |
| C29 | H50 | 1.082409 |
| C30 | H53 | 1.085732 |
| C30 | H51 | 1.086825 |
| C30 | H52 | 1.085622 |
Solvation input
| CPCM Dielectric | -0.04088770Eh |
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 | -1384.99999425 | Eh |
| Nuclear Repulsion | 2840.24093166 | Eh |
| Electronic Energy | -4225.24092591 | Eh |
| One Electron Energy | -7530.07461357 | Eh |
| Two Electron Energy | 3304.83368766 | Eh |
| Potential Energy | -2764.23808304 | Eh |
| Kinetic Energy | 1379.23808879 | Eh |
| Virial Ratio | 2.00417760 | |
| Dispersion correction | -0.025568504 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.76777 | 25.90917 | 0.14140 |
| y | 9.56930 | -8.60038 | 0.96892 |
| z | -12.83458 | 10.00562 | -2.82896 |
| μ [Debye] | 7.60920 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99999425 | Eh |
| Final Single Point Energy | -1385.02556276 | |
| CPCM Dielectric | -0.0408877 | Eh |
| Nuclear Repulsion | 2840.24093166 | Eh |
| Dispersion correction | -0.025568504 | Eh |
Report data
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