GENERAL INFO
| Title: | picarbutrazox_Z_CONF247_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400946 |
| 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 | C15 | 1.324949 |
| O1 | C11 | 1.458677 |
| O2 | N7 | 1.352875 |
| O2 | C20 | 1.420608 |
| O3 | C15 | 1.210058 |
| N4 | C15 | 1.364616 |
| N4 | H40 | 1.011256 |
| N4 | C16 | 1.387504 |
| N5 | C17 | 1.324191 |
| N5 | C16 | 1.328577 |
| N6 | C22 | 1.335613 |
| N6 | N9 | 1.321054 |
| N6 | C30 | 1.445862 |
| N7 | C18 | 1.273792 |
| N8 | N10 | 1.329070 |
| N8 | C22 | 1.311123 |
| N9 | N10 | 1.275186 |
| C11 | C12 | 1.522159 |
| C11 | C14 | 1.522444 |
| C11 | C13 | 1.522098 |
| C12 | H31 | 1.091363 |
| C12 | H32 | 1.089757 |
| C12 | H33 | 1.091331 |
| C13 | H36 | 1.090767 |
| C13 | H34 | 1.091308 |
| C13 | H35 | 1.088267 |
| C14 | H37 | 1.091438 |
| C14 | H39 | 1.090766 |
| C14 | H38 | 1.087998 |
| C16 | C21 | 1.395002 |
| C17 | C23 | 1.387617 |
| C17 | C20 | 1.504349 |
| C18 | C19 | 1.473125 |
| C18 | C22 | 1.473271 |
| C19 | C25 | 1.393947 |
| C19 | C26 | 1.399149 |
| C20 | H41 | 1.091472 |
| C20 | H42 | 1.092552 |
| C21 | C24 | 1.383848 |
| C21 | H43 | 1.076836 |
| C23 | H44 | 1.081728 |
| C23 | C24 | 1.384729 |
| C24 | H45 | 1.082318 |
| C25 | C27 | 1.388403 |
| C25 | H46 | 1.081561 |
| C26 | C28 | 1.382157 |
| C26 | H47 | 1.081698 |
| C27 | H48 | 1.082132 |
| C27 | C29 | 1.385247 |
| C28 | H49 | 1.082358 |
| C28 | C29 | 1.390684 |
| C29 | H50 | 1.082283 |
| C30 | H53 | 1.086387 |
| C30 | H51 | 1.086133 |
| C30 | H52 | 1.087441 |
Solvation input
| CPCM Dielectric | -0.03989242Eh |
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 | -1385.00026561 | Eh |
| Nuclear Repulsion | 2774.22397802 | Eh |
| Electronic Energy | -4159.22424363 | Eh |
| One Electron Energy | -7398.22508798 | Eh |
| Two Electron Energy | 3239.00084435 | Eh |
| Potential Energy | -2764.22969188 | Eh |
| Kinetic Energy | 1379.22942627 | Eh |
| Virial Ratio | 2.00418410 | |
| Dispersion correction | -0.024930638 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.27357 | 35.42831 | -1.84526 |
| y | 15.27287 | -13.74725 | 1.52562 |
| z | 1.06958 | -3.48453 | -2.41495 |
| μ [Debye] | 8.64379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00026561 | Eh |
| Final Single Point Energy | -1385.02519625 | |
| CPCM Dielectric | -0.03989242 | Eh |
| Nuclear Repulsion | 2774.22397802 | Eh |
| Dispersion correction | -0.024930638 | Eh |
Report data
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