GENERAL INFO
| Title: | picarbutrazox_Z_CONF429_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400890 |
| 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 | 1.459208 |
| O1 | C15 | 1.324408 |
| O2 | C20 | 1.417459 |
| O2 | N7 | 1.347938 |
| O3 | C15 | 1.209656 |
| N4 | H40 | 1.011300 |
| N4 | C16 | 1.387622 |
| N4 | C15 | 1.365554 |
| N5 | C16 | 1.324631 |
| N5 | C17 | 1.327657 |
| N6 | N9 | 1.321462 |
| N6 | C30 | 1.445869 |
| N6 | C22 | 1.336007 |
| N7 | C18 | 1.274818 |
| N8 | N10 | 1.329200 |
| N8 | C22 | 1.311231 |
| N9 | N10 | 1.274518 |
| C11 | C13 | 1.522554 |
| C11 | C14 | 1.522485 |
| C11 | C12 | 1.521854 |
| C12 | H32 | 1.091443 |
| C12 | H33 | 1.090855 |
| C12 | H31 | 1.088106 |
| C13 | H36 | 1.091515 |
| C13 | H34 | 1.090841 |
| C13 | H35 | 1.088055 |
| C14 | H38 | 1.091303 |
| C14 | H37 | 1.089828 |
| C14 | H39 | 1.091332 |
| C16 | C21 | 1.397457 |
| C17 | C23 | 1.384869 |
| C17 | C20 | 1.501039 |
| C18 | C22 | 1.473872 |
| C18 | C19 | 1.473900 |
| C19 | C26 | 1.398857 |
| C19 | C25 | 1.394113 |
| C20 | H41 | 1.095242 |
| C20 | H42 | 1.093304 |
| C21 | C24 | 1.380686 |
| C21 | H43 | 1.076640 |
| C23 | C24 | 1.388886 |
| C23 | H44 | 1.079811 |
| C24 | H45 | 1.082376 |
| C25 | C27 | 1.388135 |
| C25 | H46 | 1.081290 |
| C26 | H47 | 1.081566 |
| C26 | C28 | 1.382651 |
| C27 | C29 | 1.385428 |
| C27 | H48 | 1.082093 |
| C28 | C29 | 1.390233 |
| C28 | H49 | 1.082302 |
| C29 | H50 | 1.082289 |
| C30 | H52 | 1.085882 |
| C30 | H51 | 1.085911 |
| C30 | H53 | 1.087115 |
Solvation input
| CPCM Dielectric | -0.03827540Eh |
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 | -1384.99961792 | Eh |
| Nuclear Repulsion | 2696.47589508 | Eh |
| Electronic Energy | -4081.47551300 | Eh |
| One Electron Energy | -7242.11656167 | Eh |
| Two Electron Energy | 3160.64104866 | Eh |
| Potential Energy | -2764.21333702 | Eh |
| Kinetic Energy | 1379.21371910 | Eh |
| Virial Ratio | 2.00419507 | |
| Dispersion correction | -0.024381297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.61600 | 37.40170 | -1.21430 |
| y | 10.51902 | -8.05679 | 2.46223 |
| z | 0.07514 | -2.06018 | -1.98505 |
| μ [Debye] | 8.61122 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99961792 | Eh |
| Final Single Point Energy | -1385.02399922 | |
| CPCM Dielectric | -0.0382754 | Eh |
| Nuclear Repulsion | 2696.47589508 | Eh |
| Dispersion correction | -0.024381297 | Eh |
Report data
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