GENERAL INFO
| Title: | picarbutrazox_E_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401379 |
| 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 | 1.459485 |
| O1 | C15 | 1.325626 |
| O2 | N7 | 1.349211 |
| O2 | C20 | 1.409500 |
| O3 | C15 | 1.207953 |
| N4 | H40 | 1.010324 |
| N4 | C15 | 1.370019 |
| N4 | C16 | 1.392460 |
| N5 | C16 | 1.321812 |
| N5 | C17 | 1.322836 |
| N6 | C22 | 1.340243 |
| N6 | C30 | 1.446897 |
| N6 | N9 | 1.323543 |
| N7 | C18 | 1.273269 |
| N8 | C22 | 1.314653 |
| N8 | N10 | 1.326035 |
| N9 | N10 | 1.274711 |
| C11 | C13 | 1.522452 |
| C11 | C14 | 1.521890 |
| C11 | C12 | 1.522645 |
| C12 | H32 | 1.088230 |
| C12 | H31 | 1.090844 |
| C12 | H33 | 1.091564 |
| C13 | H35 | 1.090964 |
| C13 | H34 | 1.091539 |
| C13 | H36 | 1.088230 |
| C14 | H38 | 1.091416 |
| C14 | H39 | 1.089712 |
| C14 | H37 | 1.091558 |
| C16 | C21 | 1.392882 |
| C17 | C20 | 1.510434 |
| C17 | C23 | 1.388457 |
| C18 | C22 | 1.458245 |
| C18 | C19 | 1.480809 |
| C19 | C26 | 1.391328 |
| C19 | C25 | 1.393181 |
| C20 | H42 | 1.091463 |
| C20 | H41 | 1.095439 |
| C21 | C24 | 1.383755 |
| C21 | H43 | 1.082242 |
| C23 | H44 | 1.082408 |
| C23 | C24 | 1.386175 |
| C24 | H45 | 1.082289 |
| C25 | H46 | 1.082384 |
| C25 | C27 | 1.386392 |
| C26 | H47 | 1.082480 |
| C26 | C28 | 1.387245 |
| C27 | C29 | 1.388703 |
| C27 | H48 | 1.082442 |
| C28 | H49 | 1.082259 |
| C28 | C29 | 1.387754 |
| C29 | H50 | 1.082434 |
| C30 | H53 | 1.086517 |
| C30 | H52 | 1.085804 |
| C30 | H51 | 1.086212 |
Solvation input
| CPCM Dielectric | -0.04496237Eh |
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 | -1384.99379003 | Eh |
| Nuclear Repulsion | 3087.22096570 | Eh |
| Electronic Energy | -4472.21475573 | Eh |
| One Electron Energy | -8027.28663702 | Eh |
| Two Electron Energy | 3555.07188129 | Eh |
| Potential Energy | -2764.21918101 | Eh |
| Kinetic Energy | 1379.22539098 | Eh |
| Virial Ratio | 2.00418235 | |
| Dispersion correction | -0.032230040 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.74469 | 14.34125 | 1.59655 |
| y | 12.58045 | -9.97219 | 2.60826 |
| z | 1.31053 | -4.31850 | -3.00798 |
| μ [Debye] | 10.90308 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99379003 | Eh |
| Final Single Point Energy | -1385.02602007 | |
| CPCM Dielectric | -0.04496237 | Eh |
| Nuclear Repulsion | 3087.2209657 | Eh |
| Dispersion correction | -0.032230040 | Eh |
Report data
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