GENERAL INFO
| Title: | picarbutrazox_Z_CONF249_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400944 |
| 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 | 1.458668 |
| O1 | C15 | 1.324263 |
| O2 | N7 | 1.349856 |
| O2 | C20 | 1.426453 |
| O3 | C15 | 1.209788 |
| N4 | C16 | 1.386469 |
| N4 | C15 | 1.365004 |
| N4 | H40 | 1.011429 |
| N5 | C16 | 1.324573 |
| N5 | C17 | 1.327427 |
| N6 | C22 | 1.336476 |
| N6 | N9 | 1.321685 |
| N6 | C30 | 1.446445 |
| N7 | C18 | 1.273959 |
| N8 | C22 | 1.311425 |
| N8 | N10 | 1.329058 |
| N9 | N10 | 1.274363 |
| C11 | C14 | 1.521981 |
| C11 | C12 | 1.521963 |
| C11 | C13 | 1.521688 |
| C12 | H31 | 1.091605 |
| C12 | H33 | 1.091538 |
| C12 | H32 | 1.089777 |
| C13 | H35 | 1.091320 |
| C13 | H34 | 1.090501 |
| C13 | H36 | 1.087912 |
| C14 | H37 | 1.091344 |
| C14 | H39 | 1.090690 |
| C14 | H38 | 1.087920 |
| C16 | C21 | 1.398046 |
| C17 | C23 | 1.385133 |
| C17 | C20 | 1.503314 |
| C18 | C22 | 1.473546 |
| C18 | C19 | 1.474924 |
| C19 | C26 | 1.394158 |
| C19 | C25 | 1.398490 |
| C20 | H41 | 1.089242 |
| C20 | H42 | 1.091970 |
| C21 | C24 | 1.381282 |
| C21 | H43 | 1.077084 |
| C23 | C24 | 1.388905 |
| C23 | H44 | 1.081524 |
| C24 | H45 | 1.082323 |
| C25 | C27 | 1.383613 |
| C25 | H46 | 1.082491 |
| C26 | H47 | 1.081629 |
| C26 | C28 | 1.387848 |
| C27 | H48 | 1.082515 |
| C27 | C29 | 1.390008 |
| C28 | C29 | 1.386171 |
| C28 | H49 | 1.082238 |
| C29 | H50 | 1.082418 |
| C30 | H51 | 1.086569 |
| C30 | H52 | 1.086356 |
| C30 | H53 | 1.087598 |
Solvation input
| CPCM Dielectric | -0.04027567Eh |
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 | -1384.99770461 | Eh |
| Nuclear Repulsion | 2884.64016785 | Eh |
| Electronic Energy | -4269.63787246 | Eh |
| One Electron Energy | -7618.15401807 | Eh |
| Two Electron Energy | 3348.51614561 | Eh |
| Potential Energy | -2764.22687364 | Eh |
| Kinetic Energy | 1379.22916903 | Eh |
| Virial Ratio | 2.00418243 | |
| Dispersion correction | -0.027121976 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.80297 | 32.39817 | -3.40480 |
| y | 15.14830 | -14.96596 | 0.18234 |
| z | 1.14515 | -1.31396 | -0.16881 |
| μ [Debye] | 8.67732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99770461 | Eh |
| Final Single Point Energy | -1385.02482658 | |
| CPCM Dielectric | -0.04027567 | Eh |
| Nuclear Repulsion | 2884.64016785 | Eh |
| Dispersion correction | -0.027121976 | Eh |
Report data
This HTML file
