GENERAL INFO
| Title: | picarbutrazox_E_CONF270_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401360 |
| 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 | 1.457719 |
| O1 | C15 | 1.323968 |
| O2 | C20 | 1.410171 |
| O2 | N7 | 1.346427 |
| O3 | C15 | 1.210012 |
| N4 | C16 | 1.386924 |
| N4 | H40 | 1.011476 |
| N4 | C15 | 1.364722 |
| N5 | C17 | 1.320498 |
| N5 | C16 | 1.328415 |
| N6 | C22 | 1.341363 |
| N6 | N9 | 1.323266 |
| N6 | C30 | 1.448145 |
| N7 | C18 | 1.274210 |
| N8 | C22 | 1.314160 |
| N8 | N10 | 1.325536 |
| N9 | N10 | 1.274824 |
| C11 | C12 | 1.521533 |
| C11 | C14 | 1.522570 |
| C11 | C13 | 1.522631 |
| C12 | H31 | 1.091124 |
| C12 | H33 | 1.091691 |
| C12 | H32 | 1.088870 |
| C13 | H35 | 1.091034 |
| C13 | H34 | 1.091663 |
| C13 | H36 | 1.088205 |
| C14 | H38 | 1.089907 |
| C14 | H37 | 1.091345 |
| C14 | H39 | 1.091435 |
| C16 | C21 | 1.393588 |
| C17 | C23 | 1.388195 |
| C17 | C20 | 1.508349 |
| C18 | C22 | 1.458811 |
| C18 | C19 | 1.481575 |
| C19 | C25 | 1.391396 |
| C19 | C26 | 1.393215 |
| C20 | H42 | 1.091234 |
| C20 | H41 | 1.095313 |
| C21 | H43 | 1.077133 |
| C21 | C24 | 1.385624 |
| C23 | H44 | 1.082170 |
| C23 | C24 | 1.384595 |
| C24 | H45 | 1.082394 |
| C25 | H46 | 1.082446 |
| C25 | C27 | 1.387482 |
| C26 | H47 | 1.082972 |
| C26 | C28 | 1.386042 |
| C27 | H48 | 1.082347 |
| C27 | C29 | 1.387805 |
| C28 | C29 | 1.388791 |
| C28 | H49 | 1.082442 |
| C29 | H50 | 1.082496 |
| C30 | H51 | 1.085672 |
| C30 | H52 | 1.086594 |
| C30 | H53 | 1.086285 |
Solvation input
| CPCM Dielectric | -0.04063221Eh |
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 | -1384.99857958 | Eh |
| Nuclear Repulsion | 2904.28834053 | Eh |
| Electronic Energy | -4289.28692011 | Eh |
| One Electron Energy | -7658.35501737 | Eh |
| Two Electron Energy | 3369.06809726 | Eh |
| Potential Energy | -2764.23125452 | Eh |
| Kinetic Energy | 1379.23267495 | Eh |
| Virial Ratio | 2.00418052 | |
| Dispersion correction | -0.026346809 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.89746 | 22.80762 | 0.91016 |
| y | 14.41720 | -13.05106 | 1.36614 |
| z | -4.22549 | 2.07916 | -2.14633 |
| μ [Debye] | 6.86824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99857958 | Eh |
| Final Single Point Energy | -1385.02492639 | |
| CPCM Dielectric | -0.04063221 | Eh |
| Nuclear Repulsion | 2904.28834053 | Eh |
| Dispersion correction | -0.026346809 | Eh |
Report data
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