GENERAL INFO
| Title: | picarbutrazox_Z_CONF286_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400927 |
| 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 | 1.324317 |
| O1 | C11 | 1.458452 |
| O2 | N7 | 1.351005 |
| O2 | C20 | 1.426154 |
| O3 | C15 | 1.209826 |
| N4 | C15 | 1.365136 |
| N4 | C16 | 1.386717 |
| N4 | H40 | 1.011344 |
| N5 | C16 | 1.327840 |
| N5 | C17 | 1.326046 |
| N6 | N9 | 1.321996 |
| N6 | C30 | 1.445814 |
| N6 | C22 | 1.336185 |
| N7 | C18 | 1.273954 |
| N8 | N10 | 1.329112 |
| N8 | C22 | 1.311383 |
| N9 | N10 | 1.274106 |
| C11 | C13 | 1.521976 |
| C11 | C12 | 1.522015 |
| C11 | C14 | 1.522350 |
| C12 | H32 | 1.090601 |
| C12 | H33 | 1.088293 |
| C12 | H31 | 1.091382 |
| C13 | H36 | 1.090766 |
| C13 | H35 | 1.091298 |
| C13 | H34 | 1.088286 |
| C14 | H38 | 1.091493 |
| C14 | H39 | 1.091398 |
| C14 | H37 | 1.089658 |
| C16 | C21 | 1.396261 |
| C17 | C23 | 1.386916 |
| C17 | C20 | 1.503325 |
| C18 | C19 | 1.474955 |
| C18 | C22 | 1.474273 |
| C19 | C26 | 1.394236 |
| C19 | C25 | 1.398784 |
| C20 | H41 | 1.091732 |
| C20 | H42 | 1.090072 |
| C21 | H43 | 1.077215 |
| C21 | C24 | 1.383052 |
| C23 | H44 | 1.081847 |
| C23 | C24 | 1.385859 |
| C24 | H45 | 1.082352 |
| C25 | C27 | 1.383116 |
| C25 | H46 | 1.082150 |
| C26 | H47 | 1.081326 |
| C26 | C28 | 1.387929 |
| C27 | C29 | 1.390113 |
| C27 | H48 | 1.082381 |
| C28 | C29 | 1.385803 |
| C28 | H49 | 1.082219 |
| C29 | H50 | 1.082330 |
| C30 | H53 | 1.086275 |
| C30 | H52 | 1.086066 |
| C30 | H51 | 1.087222 |
Solvation input
| CPCM Dielectric | -0.04097626Eh |
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 | -1384.99892694 | Eh |
| Nuclear Repulsion | 2808.89115571 | Eh |
| Electronic Energy | -4193.89008265 | Eh |
| One Electron Energy | -7466.87822599 | Eh |
| Two Electron Energy | 3272.98814334 | Eh |
| Potential Energy | -2764.22376127 | Eh |
| Kinetic Energy | 1379.22483432 | Eh |
| Virial Ratio | 2.00418648 | |
| Dispersion correction | -0.025808464 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.05734 | 35.81260 | -3.24473 |
| y | 14.46249 | -13.91392 | 0.54857 |
| z | 6.34422 | -6.45103 | -0.10682 |
| μ [Debye] | 8.36889 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99892694 | Eh |
| Final Single Point Energy | -1385.02473541 | |
| CPCM Dielectric | -0.04097626 | Eh |
| Nuclear Repulsion | 2808.89115571 | Eh |
| Dispersion correction | -0.025808464 | Eh |
Report data
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