GENERAL INFO
| Title: | picarbutrazox_Z_CONF248_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400945 |
| 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 | 1.458778 |
| O1 | C15 | 1.324776 |
| O2 | N7 | 1.352860 |
| O2 | C20 | 1.420730 |
| O3 | C15 | 1.210157 |
| N4 | C16 | 1.387423 |
| N4 | H40 | 1.011243 |
| N4 | C15 | 1.364909 |
| N5 | C16 | 1.328607 |
| N5 | C17 | 1.324547 |
| N6 | N9 | 1.321187 |
| N6 | C22 | 1.336082 |
| N6 | C30 | 1.446060 |
| N7 | C18 | 1.273469 |
| N8 | C22 | 1.311642 |
| N8 | N10 | 1.328110 |
| N9 | N10 | 1.275352 |
| C11 | C14 | 1.522277 |
| C11 | C12 | 1.522353 |
| C11 | C13 | 1.522213 |
| C12 | H31 | 1.091273 |
| C12 | H33 | 1.087996 |
| C12 | H32 | 1.090660 |
| C13 | H35 | 1.087982 |
| C13 | H34 | 1.090676 |
| C13 | H36 | 1.091260 |
| C14 | H37 | 1.091390 |
| C14 | H39 | 1.089740 |
| C14 | H38 | 1.091407 |
| C16 | C21 | 1.394880 |
| C17 | C23 | 1.387541 |
| C17 | C20 | 1.504956 |
| C18 | C19 | 1.472304 |
| C18 | C22 | 1.472390 |
| C19 | C25 | 1.397683 |
| C19 | C26 | 1.393864 |
| C20 | H41 | 1.092357 |
| C20 | H42 | 1.091356 |
| C21 | C24 | 1.383544 |
| C21 | H43 | 1.076927 |
| C23 | H44 | 1.081615 |
| C23 | C24 | 1.384989 |
| C24 | H45 | 1.082291 |
| C25 | C27 | 1.382854 |
| C25 | H46 | 1.081771 |
| C26 | C28 | 1.387869 |
| C26 | H47 | 1.082169 |
| C27 | H48 | 1.082067 |
| C27 | C29 | 1.390255 |
| C28 | H49 | 1.082056 |
| C28 | C29 | 1.385801 |
| C29 | H50 | 1.082365 |
| C30 | H53 | 1.084968 |
| C30 | H52 | 1.085328 |
| C30 | H51 | 1.086195 |
Solvation input
| CPCM Dielectric | -0.04077650Eh |
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 | -1385.00075448 | Eh |
| Nuclear Repulsion | 2772.79491608 | Eh |
| Electronic Energy | -4157.79567056 | Eh |
| One Electron Energy | -7395.34808159 | Eh |
| Two Electron Energy | 3237.55241103 | Eh |
| Potential Energy | -2764.23192484 | Eh |
| Kinetic Energy | 1379.23117036 | Eh |
| Virial Ratio | 2.00418319 | |
| Dispersion correction | -0.025007142 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.38273 | 34.33056 | -1.05217 |
| y | 13.43241 | -12.87603 | 0.55638 |
| z | 13.44648 | -10.29618 | 3.15030 |
| μ [Debye] | 8.55987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00075448 | Eh |
| Final Single Point Energy | -1385.02576162 | |
| CPCM Dielectric | -0.0407765 | Eh |
| Nuclear Repulsion | 2772.79491608 | Eh |
| Dispersion correction | -0.025007142 | Eh |
Report data
This HTML file
