GENERAL INFO
| Title: | picarbutrazox_E_CONF345_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401324 |
| 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 | 1.323883 |
| O1 | C11 | 1.458877 |
| O2 | C20 | 1.421367 |
| O2 | N7 | 1.345438 |
| O3 | C15 | 1.209959 |
| N4 | C15 | 1.365058 |
| N4 | C16 | 1.386517 |
| N4 | H40 | 1.011471 |
| N5 | C16 | 1.324808 |
| N5 | C17 | 1.327484 |
| N6 | C30 | 1.447934 |
| N6 | C22 | 1.341802 |
| N6 | N9 | 1.323158 |
| N7 | C18 | 1.274209 |
| N8 | N10 | 1.325332 |
| N8 | C22 | 1.314175 |
| N9 | N10 | 1.274561 |
| C11 | C14 | 1.522225 |
| C11 | C12 | 1.522462 |
| C11 | C13 | 1.522255 |
| C12 | H31 | 1.091506 |
| C12 | H32 | 1.090848 |
| C12 | H33 | 1.087977 |
| C13 | H34 | 1.091490 |
| C13 | H36 | 1.088374 |
| C13 | H35 | 1.090783 |
| C14 | H37 | 1.091399 |
| C14 | H38 | 1.091388 |
| C14 | H39 | 1.089795 |
| C16 | C21 | 1.399035 |
| C17 | C20 | 1.502646 |
| C17 | C23 | 1.383260 |
| C18 | C22 | 1.459712 |
| C18 | C19 | 1.480192 |
| C19 | C25 | 1.391881 |
| C19 | C26 | 1.393102 |
| C20 | H42 | 1.091025 |
| C20 | H41 | 1.093311 |
| C21 | H43 | 1.076928 |
| C21 | C24 | 1.380707 |
| C23 | H44 | 1.081480 |
| C23 | C24 | 1.388470 |
| C24 | H45 | 1.082327 |
| C25 | C27 | 1.386816 |
| C25 | H46 | 1.082402 |
| C26 | H47 | 1.082894 |
| C26 | C28 | 1.386381 |
| C27 | C29 | 1.387669 |
| C27 | H48 | 1.082211 |
| C28 | C29 | 1.388301 |
| C28 | H49 | 1.082279 |
| C29 | H50 | 1.082458 |
| C30 | H51 | 1.085611 |
| C30 | H53 | 1.086006 |
| C30 | H52 | 1.086872 |
Solvation input
| CPCM Dielectric | -0.04145136Eh |
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 | -1385.00089903 | Eh |
| Nuclear Repulsion | 2847.09515225 | Eh |
| Electronic Energy | -4232.09605128 | Eh |
| One Electron Energy | -7543.94840549 | Eh |
| Two Electron Energy | 3311.85235421 | Eh |
| Potential Energy | -2764.24360583 | Eh |
| Kinetic Energy | 1379.24270680 | Eh |
| Virial Ratio | 2.00417489 | |
| Dispersion correction | -0.025870694 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.45385 | 24.86090 | 0.40705 |
| y | 21.46004 | -19.12118 | 2.33886 |
| z | -4.46969 | 2.55151 | -1.91818 |
| μ [Debye] | 7.75785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00089903 | Eh |
| Final Single Point Energy | -1385.02676972 | |
| CPCM Dielectric | -0.04145136 | Eh |
| Nuclear Repulsion | 2847.09515225 | Eh |
| Dispersion correction | -0.025870694 | Eh |
Report data
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