GENERAL INFO
| Title: | picarbutrazox_E_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401258 |
| 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 | 1.458485 |
| O1 | C15 | 1.324164 |
| O2 | C20 | 1.423734 |
| O2 | N7 | 1.345942 |
| O3 | C15 | 1.210151 |
| N4 | C16 | 1.387372 |
| N4 | C15 | 1.364564 |
| N4 | H40 | 1.011379 |
| N5 | C17 | 1.324559 |
| N5 | C16 | 1.328318 |
| N6 | C22 | 1.340868 |
| N6 | C30 | 1.448412 |
| N6 | N9 | 1.322501 |
| N7 | C18 | 1.273916 |
| N8 | C22 | 1.313442 |
| N8 | N10 | 1.325858 |
| N9 | N10 | 1.275366 |
| C11 | C12 | 1.522105 |
| C11 | C14 | 1.522397 |
| C11 | C13 | 1.522110 |
| C12 | H31 | 1.088252 |
| C12 | H33 | 1.090881 |
| C12 | H32 | 1.091615 |
| C13 | H36 | 1.091494 |
| C13 | H34 | 1.090896 |
| C13 | H35 | 1.088194 |
| C14 | H38 | 1.091320 |
| C14 | H39 | 1.089825 |
| C14 | H37 | 1.091387 |
| C16 | C21 | 1.395286 |
| C17 | C20 | 1.504665 |
| C17 | C23 | 1.387408 |
| C18 | C19 | 1.477667 |
| C18 | C22 | 1.460367 |
| C19 | C25 | 1.393260 |
| C19 | C26 | 1.393221 |
| C20 | H42 | 1.090983 |
| C20 | H41 | 1.092527 |
| C21 | H43 | 1.077009 |
| C21 | C24 | 1.383878 |
| C23 | H44 | 1.081878 |
| C23 | C24 | 1.385204 |
| C24 | H45 | 1.082393 |
| C25 | C27 | 1.386482 |
| C25 | H46 | 1.082199 |
| C26 | C28 | 1.386215 |
| C26 | H47 | 1.082667 |
| C27 | C29 | 1.388365 |
| C27 | H48 | 1.082212 |
| C28 | H49 | 1.082174 |
| C28 | C29 | 1.388002 |
| C29 | H50 | 1.082406 |
| C30 | H51 | 1.086831 |
| C30 | H53 | 1.085875 |
| C30 | H52 | 1.086276 |
Solvation input
| CPCM Dielectric | -0.03988781Eh |
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 | -1385.00090464 | Eh |
| Nuclear Repulsion | 2814.27921247 | Eh |
| Electronic Energy | -4199.28011711 | Eh |
| One Electron Energy | -7477.75177952 | Eh |
| Two Electron Energy | 3278.47166241 | Eh |
| Potential Energy | -2764.23753621 | Eh |
| Kinetic Energy | 1379.23663157 | Eh |
| Virial Ratio | 2.00417932 | |
| Dispersion correction | -0.026371642 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.06990 | 27.90123 | -0.16867 |
| y | 9.96390 | -8.39747 | 1.56643 |
| z | -18.37643 | 15.63054 | -2.74588 |
| μ [Debye] | 8.04673 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00090464 | Eh |
| Final Single Point Energy | -1385.02727628 | |
| CPCM Dielectric | -0.03988781 | Eh |
| Nuclear Repulsion | 2814.27921247 | Eh |
| Dispersion correction | -0.026371642 | Eh |
Report data
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