GENERAL INFO
| Title: | picarbutrazox_Z_CONF291_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400924 |
| 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 | 1.324389 |
| O1 | C11 | 1.459387 |
| O2 | N7 | 1.350751 |
| O2 | C20 | 1.424658 |
| O3 | C15 | 1.209884 |
| N4 | C15 | 1.364620 |
| N4 | H40 | 1.011234 |
| N4 | C16 | 1.387168 |
| N5 | C17 | 1.325530 |
| N5 | C16 | 1.327991 |
| N6 | N9 | 1.321626 |
| N6 | C30 | 1.445654 |
| N6 | C22 | 1.335943 |
| N7 | C18 | 1.274098 |
| N8 | N10 | 1.329512 |
| N8 | C22 | 1.311129 |
| N9 | N10 | 1.274513 |
| C11 | C13 | 1.522199 |
| C11 | C14 | 1.521950 |
| C11 | C12 | 1.522655 |
| C12 | H32 | 1.090727 |
| C12 | H31 | 1.087922 |
| C12 | H33 | 1.091285 |
| C13 | H35 | 1.091348 |
| C13 | H34 | 1.091364 |
| C13 | H36 | 1.089831 |
| C14 | H38 | 1.091288 |
| C14 | H37 | 1.088118 |
| C14 | H39 | 1.090709 |
| C16 | C21 | 1.396021 |
| C17 | C23 | 1.387118 |
| C17 | C20 | 1.503137 |
| C18 | C19 | 1.473994 |
| C18 | C22 | 1.473982 |
| C19 | C25 | 1.394024 |
| C19 | C26 | 1.398935 |
| C20 | H41 | 1.091832 |
| C20 | H42 | 1.090353 |
| C21 | H43 | 1.076930 |
| C21 | C24 | 1.383144 |
| C23 | H44 | 1.081850 |
| C23 | C24 | 1.385592 |
| C24 | H45 | 1.082364 |
| C25 | H46 | 1.081405 |
| C25 | C27 | 1.388020 |
| C26 | C28 | 1.382805 |
| C26 | H47 | 1.082047 |
| C27 | C29 | 1.385626 |
| C27 | H48 | 1.082155 |
| C28 | C29 | 1.390161 |
| C28 | H49 | 1.082347 |
| C29 | H50 | 1.082244 |
| C30 | H52 | 1.086221 |
| C30 | H51 | 1.085848 |
| C30 | H53 | 1.087052 |
Solvation input
| CPCM Dielectric | -0.04107703Eh |
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 | -1384.99921229 | Eh |
| Nuclear Repulsion | 2798.95855318 | Eh |
| Electronic Energy | -4183.95776547 | Eh |
| One Electron Energy | -7447.03699279 | Eh |
| Two Electron Energy | 3263.07922731 | Eh |
| Potential Energy | -2764.23150932 | Eh |
| Kinetic Energy | 1379.23229702 | Eh |
| Virial Ratio | 2.00418125 | |
| Dispersion correction | -0.025636471 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.43466 | 36.26591 | -3.16875 |
| y | 13.79041 | -13.09610 | 0.69431 |
| z | 6.93807 | -7.26150 | -0.32343 |
| μ [Debye] | 8.28629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99921229 | Eh |
| Final Single Point Energy | -1385.02484876 | |
| CPCM Dielectric | -0.04107703 | Eh |
| Nuclear Repulsion | 2798.95855318 | Eh |
| Dispersion correction | -0.025636471 | Eh |
Report data
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