GENERAL INFO
| Title: | picarbutrazox_E_CONF271_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401359 |
| 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 | 1.459736 |
| O1 | C15 | 1.324673 |
| O2 | C20 | 1.413052 |
| O2 | N7 | 1.348583 |
| O3 | C15 | 1.209459 |
| N4 | C16 | 1.387435 |
| N4 | H40 | 1.011261 |
| N4 | C15 | 1.365773 |
| N5 | C16 | 1.325262 |
| N5 | C17 | 1.327424 |
| N6 | C22 | 1.341399 |
| N6 | N9 | 1.323060 |
| N6 | C30 | 1.446810 |
| N7 | C18 | 1.275324 |
| N8 | N10 | 1.325141 |
| N8 | C22 | 1.314178 |
| N9 | N10 | 1.274693 |
| C11 | C12 | 1.521958 |
| C11 | C14 | 1.521847 |
| C11 | C13 | 1.522827 |
| C12 | H31 | 1.090281 |
| C12 | H32 | 1.087690 |
| C12 | H33 | 1.091006 |
| C13 | H36 | 1.091262 |
| C13 | H34 | 1.090472 |
| C13 | H35 | 1.087446 |
| C14 | H39 | 1.089885 |
| C14 | H38 | 1.091408 |
| C14 | H37 | 1.091276 |
| C16 | C21 | 1.396933 |
| C17 | C20 | 1.505333 |
| C17 | C23 | 1.385036 |
| C18 | C19 | 1.480516 |
| C18 | C22 | 1.459268 |
| C19 | C26 | 1.391634 |
| C19 | C25 | 1.392717 |
| C20 | H42 | 1.091236 |
| C20 | H41 | 1.094139 |
| C21 | C24 | 1.380448 |
| C21 | H43 | 1.076468 |
| C23 | C24 | 1.388045 |
| C23 | H44 | 1.079847 |
| C24 | H45 | 1.082200 |
| C25 | C27 | 1.386209 |
| C25 | H46 | 1.082050 |
| C26 | C28 | 1.386777 |
| C26 | H47 | 1.082108 |
| C27 | C29 | 1.387541 |
| C27 | H48 | 1.081907 |
| C28 | C29 | 1.387483 |
| C28 | H49 | 1.081701 |
| C29 | H50 | 1.082376 |
| C30 | H52 | 1.085532 |
| C30 | H51 | 1.086492 |
| C30 | H53 | 1.086483 |
Solvation input
| CPCM Dielectric | -0.04010871Eh |
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 | -1385.00165794 | Eh |
| Nuclear Repulsion | 2727.21129006 | Eh |
| Electronic Energy | -4112.21294801 | Eh |
| One Electron Energy | -7303.55586784 | Eh |
| Two Electron Energy | 3191.34291983 | Eh |
| Potential Energy | -2764.24345393 | Eh |
| Kinetic Energy | 1379.24179599 | Eh |
| Virial Ratio | 2.00417611 | |
| Dispersion correction | -0.024752776 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.24169 | 29.99266 | -1.24903 |
| y | 23.13140 | -21.12344 | 2.00796 |
| z | -20.73396 | 18.05043 | -2.68353 |
| μ [Debye] | 9.09143 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00165794 | Eh |
| Final Single Point Energy | -1385.02641072 | |
| CPCM Dielectric | -0.04010871 | Eh |
| Nuclear Repulsion | 2727.21129006 | Eh |
| Dispersion correction | -0.024752776 | Eh |
Report data
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