GENERAL INFO
| Title: | picarbutrazox_Z_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400865 |
| 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 | 1.458944 |
| O1 | C15 | 1.324089 |
| O2 | N7 | 1.350012 |
| O2 | C20 | 1.423807 |
| O3 | C15 | 1.209901 |
| N4 | C15 | 1.365609 |
| N4 | H40 | 1.011453 |
| N4 | C16 | 1.387339 |
| N5 | C16 | 1.324519 |
| N5 | C17 | 1.328239 |
| N6 | C30 | 1.446691 |
| N6 | N9 | 1.321373 |
| N6 | C22 | 1.336122 |
| N7 | C18 | 1.273900 |
| N8 | N10 | 1.329904 |
| N8 | C22 | 1.311074 |
| N9 | N10 | 1.274751 |
| C11 | C14 | 1.521484 |
| C11 | C13 | 1.522137 |
| C11 | C12 | 1.522212 |
| C12 | H33 | 1.091438 |
| C12 | H31 | 1.088109 |
| C12 | H32 | 1.090672 |
| C13 | H34 | 1.089812 |
| C13 | H36 | 1.091418 |
| C13 | H35 | 1.091331 |
| C14 | H39 | 1.091491 |
| C14 | H38 | 1.088273 |
| C14 | H37 | 1.090699 |
| C16 | C21 | 1.398802 |
| C17 | C23 | 1.383442 |
| C17 | C20 | 1.502286 |
| C18 | C19 | 1.473810 |
| C18 | C22 | 1.474714 |
| C19 | C26 | 1.394149 |
| C19 | C25 | 1.398662 |
| C20 | H42 | 1.092388 |
| C20 | H41 | 1.090507 |
| C21 | C24 | 1.380896 |
| C21 | H43 | 1.076951 |
| C23 | H44 | 1.081459 |
| C23 | C24 | 1.388891 |
| C24 | H45 | 1.082319 |
| C25 | H46 | 1.081846 |
| C25 | C27 | 1.382380 |
| C26 | C28 | 1.388355 |
| C26 | H47 | 1.081673 |
| C27 | C29 | 1.390432 |
| C27 | H48 | 1.082267 |
| C28 | H49 | 1.082210 |
| C28 | C29 | 1.385491 |
| C29 | H50 | 1.082237 |
| C30 | H53 | 1.086789 |
| C30 | H52 | 1.086852 |
| C30 | H51 | 1.087678 |
Solvation input
| CPCM Dielectric | -0.03929682Eh |
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 | -1385.00027435 | Eh |
| Nuclear Repulsion | 2839.96080971 | Eh |
| Electronic Energy | -4224.96108406 | Eh |
| One Electron Energy | -7528.95336670 | Eh |
| Two Electron Energy | 3303.99228264 | Eh |
| Potential Energy | -2764.22058662 | Eh |
| Kinetic Energy | 1379.22031226 | Eh |
| Virial Ratio | 2.00419075 | |
| Dispersion correction | -0.026237863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.26756 | 32.00175 | -2.26581 |
| y | 5.73308 | -6.14925 | -0.41617 |
| z | -10.69799 | 8.55776 | -2.14023 |
| μ [Debye] | 7.99261 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00027435 | Eh |
| Final Single Point Energy | -1385.02651222 | |
| CPCM Dielectric | -0.03929682 | Eh |
| Nuclear Repulsion | 2839.96080971 | Eh |
| Dispersion correction | -0.026237863 | Eh |
Report data
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