GENERAL INFO
| Title: | picarbutrazox_Z_CONF201_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400964 |
| 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 | 1.324902 |
| O1 | C11 | 1.458983 |
| O2 | N7 | 1.352978 |
| O2 | C20 | 1.418071 |
| O3 | C15 | 1.209938 |
| N4 | C15 | 1.364553 |
| N4 | C16 | 1.387664 |
| N4 | H40 | 1.011337 |
| N5 | C16 | 1.327815 |
| N5 | C17 | 1.324728 |
| N6 | N9 | 1.321510 |
| N6 | C22 | 1.335050 |
| N6 | C30 | 1.446169 |
| N7 | C18 | 1.273536 |
| N8 | C22 | 1.310682 |
| N8 | N10 | 1.329748 |
| N9 | N10 | 1.274837 |
| C11 | C12 | 1.522240 |
| C11 | C13 | 1.522409 |
| C11 | C14 | 1.522263 |
| C12 | H33 | 1.089818 |
| C12 | H31 | 1.091414 |
| C12 | H32 | 1.091381 |
| C13 | H36 | 1.090767 |
| C13 | H35 | 1.088126 |
| C13 | H34 | 1.091478 |
| C14 | H37 | 1.091387 |
| C14 | H39 | 1.090823 |
| C14 | H38 | 1.088019 |
| C16 | C21 | 1.395287 |
| C17 | C23 | 1.387202 |
| C17 | C20 | 1.504711 |
| C18 | C19 | 1.472912 |
| C18 | C22 | 1.473826 |
| C19 | C25 | 1.393983 |
| C19 | C26 | 1.398902 |
| C20 | H42 | 1.091962 |
| C20 | H41 | 1.092765 |
| C21 | H43 | 1.076931 |
| C21 | C24 | 1.383301 |
| C23 | H44 | 1.081475 |
| C23 | C24 | 1.385458 |
| C24 | H45 | 1.082331 |
| C25 | C27 | 1.388308 |
| C25 | H46 | 1.081670 |
| C26 | C28 | 1.382085 |
| C26 | H47 | 1.081593 |
| C27 | C29 | 1.385299 |
| C27 | H48 | 1.082112 |
| C28 | C29 | 1.390637 |
| C28 | H49 | 1.082299 |
| C29 | H50 | 1.082280 |
| C30 | H51 | 1.086473 |
| C30 | H53 | 1.085650 |
| C30 | H52 | 1.087300 |
Solvation input
| CPCM Dielectric | -0.03934967Eh |
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 | -1385.00071852 | Eh |
| Nuclear Repulsion | 2755.82981178 | Eh |
| Electronic Energy | -4140.83053031 | Eh |
| One Electron Energy | -7361.41610577 | Eh |
| Two Electron Energy | 3220.58557546 | Eh |
| Potential Energy | -2764.22927477 | Eh |
| Kinetic Energy | 1379.22855625 | Eh |
| Virial Ratio | 2.00418507 | |
| Dispersion correction | -0.024777759 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.27398 | 34.54670 | -0.72728 |
| y | 9.94633 | -9.81616 | 0.13017 |
| z | 17.10602 | -13.78414 | 3.32188 |
| μ [Debye] | 8.64988 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00071852 | Eh |
| Final Single Point Energy | -1385.02549628 | |
| CPCM Dielectric | -0.03934967 | Eh |
| Nuclear Repulsion | 2755.82981178 | Eh |
| Dispersion correction | -0.024777759 | Eh |
Report data
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