GENERAL INFO
| Title: | picarbutrazox_Z_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400868 |
| 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 | 1.460025 |
| O1 | C15 | 1.323883 |
| O2 | N7 | 1.349905 |
| O2 | C20 | 1.426532 |
| O3 | C15 | 1.209962 |
| N4 | C16 | 1.387807 |
| N4 | H40 | 1.011475 |
| N4 | C15 | 1.365668 |
| N5 | C16 | 1.325423 |
| N5 | C17 | 1.328902 |
| N6 | C30 | 1.446022 |
| N6 | N9 | 1.321157 |
| N6 | C22 | 1.335980 |
| N7 | C18 | 1.273814 |
| N8 | C22 | 1.311176 |
| N8 | N10 | 1.329747 |
| N9 | N10 | 1.274729 |
| C11 | C13 | 1.521974 |
| C11 | C14 | 1.522046 |
| C11 | C12 | 1.522402 |
| C12 | H33 | 1.091063 |
| C12 | H32 | 1.091575 |
| C12 | H31 | 1.087887 |
| C13 | H36 | 1.091775 |
| C13 | H35 | 1.088542 |
| C13 | H34 | 1.091289 |
| C14 | H39 | 1.089892 |
| C14 | H38 | 1.091259 |
| C14 | H37 | 1.091322 |
| C16 | C21 | 1.398637 |
| C17 | C23 | 1.384089 |
| C17 | C20 | 1.501464 |
| C18 | C19 | 1.474389 |
| C18 | C22 | 1.473863 |
| C19 | C25 | 1.394184 |
| C19 | C26 | 1.398447 |
| C20 | H42 | 1.089594 |
| C20 | H41 | 1.092221 |
| C21 | C24 | 1.380714 |
| C21 | H43 | 1.076721 |
| C23 | H44 | 1.081295 |
| C23 | C24 | 1.388143 |
| C24 | H45 | 1.082159 |
| C25 | H46 | 1.081685 |
| C25 | C27 | 1.388168 |
| C26 | H47 | 1.081819 |
| C26 | C28 | 1.383015 |
| C27 | H48 | 1.082188 |
| C27 | C29 | 1.385897 |
| C28 | H49 | 1.082327 |
| C28 | C29 | 1.390048 |
| C29 | H50 | 1.082369 |
| C30 | H51 | 1.086260 |
| C30 | H52 | 1.086321 |
| C30 | H53 | 1.087285 |
Solvation input
| CPCM Dielectric | -0.03823085Eh |
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 | -1385.00004099 | Eh |
| Nuclear Repulsion | 2819.11279273 | Eh |
| Electronic Energy | -4204.11283372 | Eh |
| One Electron Energy | -7487.16667680 | Eh |
| Two Electron Energy | 3283.05384308 | Eh |
| Potential Energy | -2764.22533554 | Eh |
| Kinetic Energy | 1379.22529455 | Eh |
| Virial Ratio | 2.00418695 | |
| Dispersion correction | -0.026190190 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.57435 | 32.62753 | -1.94683 |
| y | 3.76998 | -4.07610 | -0.30612 |
| z | 14.08813 | -11.55181 | 2.53632 |
| μ [Debye] | 8.16417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00004099 | Eh |
| Final Single Point Energy | -1385.02623118 | |
| CPCM Dielectric | -0.03823085 | Eh |
| Nuclear Repulsion | 2819.11279273 | Eh |
| Dispersion correction | -0.026190190 | Eh |
Report data
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