GENERAL INFO
| Title: | picarbutrazox_Z_CONF119_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400994 |
| 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 | 1.458186 |
| O1 | C15 | 1.323908 |
| O2 | N7 | 1.347592 |
| O2 | C20 | 1.423432 |
| O3 | C15 | 1.210212 |
| N4 | C15 | 1.364697 |
| N4 | C16 | 1.386844 |
| N4 | H40 | 1.011352 |
| N5 | C17 | 1.326285 |
| N5 | C16 | 1.327686 |
| N6 | C22 | 1.336024 |
| N6 | N9 | 1.321132 |
| N6 | C30 | 1.446292 |
| N7 | C18 | 1.275067 |
| N8 | C22 | 1.311396 |
| N8 | N10 | 1.329455 |
| N9 | N10 | 1.274853 |
| C11 | C13 | 1.522393 |
| C11 | C12 | 1.521948 |
| C11 | C14 | 1.522400 |
| C12 | H32 | 1.091339 |
| C12 | H31 | 1.089752 |
| C12 | H33 | 1.091375 |
| C13 | H34 | 1.091495 |
| C13 | H36 | 1.090787 |
| C13 | H35 | 1.088174 |
| C14 | H39 | 1.088019 |
| C14 | H37 | 1.090855 |
| C14 | H38 | 1.091505 |
| C16 | C21 | 1.395230 |
| C17 | C23 | 1.388225 |
| C17 | C20 | 1.505615 |
| C18 | C22 | 1.473459 |
| C18 | C19 | 1.474247 |
| C19 | C26 | 1.399223 |
| C19 | C25 | 1.394124 |
| C20 | H41 | 1.093123 |
| C20 | H42 | 1.089168 |
| C21 | H43 | 1.076869 |
| C21 | C24 | 1.382880 |
| C23 | H44 | 1.080910 |
| C23 | C24 | 1.385980 |
| C24 | H45 | 1.082337 |
| C25 | C27 | 1.388745 |
| C25 | H46 | 1.081384 |
| C26 | C28 | 1.382284 |
| C26 | H47 | 1.081548 |
| C27 | C29 | 1.385164 |
| C27 | H48 | 1.082211 |
| C28 | H49 | 1.082380 |
| C28 | C29 | 1.390701 |
| C29 | H50 | 1.082276 |
| C30 | H52 | 1.087314 |
| C30 | H51 | 1.086342 |
| C30 | H53 | 1.085781 |
Solvation input
| CPCM Dielectric | -0.03838040Eh |
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 | -1384.99844541 | Eh |
| Nuclear Repulsion | 2751.44264341 | Eh |
| Electronic Energy | -4136.44108883 | Eh |
| One Electron Energy | -7351.58654059 | Eh |
| Two Electron Energy | 3215.14545177 | Eh |
| Potential Energy | -2764.22383436 | Eh |
| Kinetic Energy | 1379.22538894 | Eh |
| Virial Ratio | 2.00418572 | |
| Dispersion correction | -0.025735129 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.61460 | 35.85667 | -1.75793 |
| y | -2.67321 | 2.55548 | -0.11772 |
| z | 14.92940 | -12.28906 | 2.64034 |
| μ [Debye] | 8.06818 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99844541 | Eh |
| Final Single Point Energy | -1385.02418054 | |
| CPCM Dielectric | -0.0383804 | Eh |
| Nuclear Repulsion | 2751.44264341 | Eh |
| Dispersion correction | -0.025735129 | Eh |
Report data
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