GENERAL INFO
| Title: | picarbutrazox_E_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401260 |
| 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 | 1.458664 |
| O1 | C15 | 1.324071 |
| O2 | C20 | 1.423510 |
| O2 | N7 | 1.347265 |
| O3 | C15 | 1.209897 |
| N4 | H40 | 1.011246 |
| N4 | C15 | 1.365215 |
| N4 | C16 | 1.386984 |
| N5 | C16 | 1.329205 |
| N5 | C17 | 1.324358 |
| N6 | N9 | 1.323308 |
| N6 | C22 | 1.340948 |
| N6 | C30 | 1.448401 |
| N7 | C18 | 1.274218 |
| N8 | C22 | 1.313791 |
| N8 | N10 | 1.325787 |
| N9 | N10 | 1.275307 |
| C11 | C13 | 1.522278 |
| C11 | C12 | 1.522580 |
| C11 | C14 | 1.522250 |
| C12 | H32 | 1.089720 |
| C12 | H33 | 1.091465 |
| C12 | H31 | 1.091474 |
| C13 | H36 | 1.088215 |
| C13 | H35 | 1.091345 |
| C13 | H34 | 1.090840 |
| C14 | H37 | 1.090748 |
| C14 | H39 | 1.088291 |
| C14 | H38 | 1.091424 |
| C16 | C21 | 1.394790 |
| C17 | C20 | 1.504712 |
| C17 | C23 | 1.387911 |
| C18 | C19 | 1.477719 |
| C18 | C22 | 1.460642 |
| C19 | C26 | 1.393648 |
| C19 | C25 | 1.393495 |
| C20 | H42 | 1.092702 |
| C20 | H41 | 1.091126 |
| C21 | H43 | 1.077116 |
| C21 | C24 | 1.384170 |
| C23 | H44 | 1.081852 |
| C23 | C24 | 1.384710 |
| C24 | H45 | 1.082330 |
| C25 | C27 | 1.386197 |
| C25 | H46 | 1.082590 |
| C26 | H47 | 1.082107 |
| C26 | C28 | 1.386223 |
| C27 | H48 | 1.082312 |
| C27 | C29 | 1.387902 |
| C28 | C29 | 1.388475 |
| C28 | H49 | 1.082249 |
| C29 | H50 | 1.082432 |
| C30 | H52 | 1.086159 |
| C30 | H53 | 1.086813 |
| C30 | H51 | 1.085745 |
Solvation input
| CPCM Dielectric | -0.03962531Eh |
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 | -1385.00097544 | Eh |
| Nuclear Repulsion | 2808.89647442 | Eh |
| Electronic Energy | -4193.89744985 | Eh |
| One Electron Energy | -7467.01205205 | Eh |
| Two Electron Energy | 3273.11460220 | Eh |
| Potential Energy | -2764.22928045 | Eh |
| Kinetic Energy | 1379.22830501 | Eh |
| Virial Ratio | 2.00418544 | |
| Dispersion correction | -0.026198210 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.93321 | 28.43859 | -0.49462 |
| y | 11.65343 | -9.00777 | 2.64566 |
| z | -16.43492 | 14.77421 | -1.66071 |
| μ [Debye] | 8.03872 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00097544 | Eh |
| Final Single Point Energy | -1385.02717365 | |
| CPCM Dielectric | -0.03962531 | Eh |
| Nuclear Repulsion | 2808.89647442 | Eh |
| Dispersion correction | -0.026198210 | Eh |
Report data
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