GENERAL INFO
| Title: | picarbutrazox_E_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401304 |
| 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 | 1.324246 |
| O1 | C11 | 1.458778 |
| O2 | C20 | 1.423034 |
| O2 | N7 | 1.346116 |
| O3 | C15 | 1.210094 |
| N4 | H40 | 1.011384 |
| N4 | C15 | 1.364594 |
| N4 | C16 | 1.387299 |
| N5 | C17 | 1.324599 |
| N5 | C16 | 1.328444 |
| N6 | C22 | 1.341055 |
| N6 | N9 | 1.322559 |
| N6 | C30 | 1.448678 |
| N7 | C18 | 1.274045 |
| N8 | C22 | 1.313641 |
| N8 | N10 | 1.325744 |
| N9 | N10 | 1.275464 |
| C11 | C12 | 1.522034 |
| C11 | C13 | 1.521915 |
| C11 | C14 | 1.522327 |
| C12 | H33 | 1.090782 |
| C12 | H31 | 1.087975 |
| C12 | H32 | 1.091506 |
| C13 | H35 | 1.088197 |
| C13 | H34 | 1.090777 |
| C13 | H36 | 1.091450 |
| C14 | H38 | 1.091324 |
| C14 | H39 | 1.089807 |
| C14 | H37 | 1.091404 |
| C16 | C21 | 1.395268 |
| C17 | C20 | 1.504827 |
| C17 | C23 | 1.387552 |
| C18 | C19 | 1.477780 |
| C18 | C22 | 1.460505 |
| C19 | C25 | 1.393462 |
| C19 | C26 | 1.393423 |
| C20 | H42 | 1.091167 |
| C20 | H41 | 1.092587 |
| C21 | H43 | 1.076923 |
| C21 | C24 | 1.383927 |
| C23 | H44 | 1.081853 |
| C23 | C24 | 1.385101 |
| C24 | H45 | 1.082400 |
| C25 | C27 | 1.386482 |
| C25 | H46 | 1.082196 |
| C26 | C28 | 1.386223 |
| C26 | H47 | 1.082610 |
| C27 | C29 | 1.388356 |
| C27 | H48 | 1.082214 |
| C28 | H49 | 1.082233 |
| C28 | C29 | 1.388018 |
| C29 | H50 | 1.082428 |
| C30 | H51 | 1.086208 |
| C30 | H52 | 1.085845 |
| C30 | H53 | 1.086740 |
Solvation input
| CPCM Dielectric | -0.03962987Eh |
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 | -1385.00106172 | Eh |
| Nuclear Repulsion | 2806.98730799 | Eh |
| Electronic Energy | -4191.98836970 | Eh |
| One Electron Energy | -7463.16962084 | Eh |
| Two Electron Energy | 3271.18125114 | Eh |
| Potential Energy | -2764.23508591 | Eh |
| Kinetic Energy | 1379.23402420 | Eh |
| Virial Ratio | 2.00418133 | |
| Dispersion correction | -0.026195795 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.45875 | 28.19381 | -0.26494 |
| y | 10.78555 | -9.18601 | 1.59953 |
| z | -18.88156 | 16.12753 | -2.75403 |
| μ [Debye] | 8.12318 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00106172 | Eh |
| Final Single Point Energy | -1385.02725751 | |
| CPCM Dielectric | -0.03962987 | Eh |
| Nuclear Repulsion | 2806.98730799 | Eh |
| Dispersion correction | -0.026195795 | Eh |
Report data
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