GENERAL INFO
| Title: | picarbutrazox_Z_CONF144_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400983 |
| 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 | 1.457648 |
| O1 | C15 | 1.324159 |
| O2 | C20 | 1.410557 |
| O2 | N7 | 1.351850 |
| O3 | C15 | 1.209645 |
| N4 | C15 | 1.365048 |
| N4 | H40 | 1.011252 |
| N4 | C16 | 1.386882 |
| N5 | C16 | 1.329141 |
| N5 | C17 | 1.320582 |
| N6 | C30 | 1.446843 |
| N6 | C22 | 1.335240 |
| N6 | N9 | 1.322204 |
| N7 | C18 | 1.272790 |
| N8 | N10 | 1.329405 |
| N8 | C22 | 1.311768 |
| N9 | N10 | 1.274548 |
| C11 | C12 | 1.522132 |
| C11 | C13 | 1.522003 |
| C11 | C14 | 1.521806 |
| C12 | H31 | 1.091525 |
| C12 | H33 | 1.091511 |
| C12 | H32 | 1.089690 |
| C13 | H34 | 1.090846 |
| C13 | H35 | 1.091459 |
| C13 | H36 | 1.088149 |
| C14 | H39 | 1.091351 |
| C14 | H38 | 1.090740 |
| C14 | H37 | 1.088607 |
| C16 | C21 | 1.393258 |
| C17 | C20 | 1.508906 |
| C17 | C23 | 1.388303 |
| C18 | C22 | 1.475128 |
| C18 | C19 | 1.474421 |
| C19 | C26 | 1.398462 |
| C19 | C25 | 1.394115 |
| C20 | H41 | 1.091538 |
| C20 | H42 | 1.094616 |
| C21 | C24 | 1.385552 |
| C21 | H43 | 1.077189 |
| C23 | C24 | 1.384253 |
| C23 | H44 | 1.082189 |
| C24 | H45 | 1.082374 |
| C25 | H46 | 1.081868 |
| C25 | C27 | 1.387970 |
| C26 | C28 | 1.383311 |
| C26 | H47 | 1.081986 |
| C27 | C29 | 1.386531 |
| C27 | H48 | 1.082210 |
| C28 | C29 | 1.389914 |
| C28 | H49 | 1.082379 |
| C29 | H50 | 1.082359 |
| C30 | H52 | 1.085972 |
| C30 | H53 | 1.086554 |
| C30 | H51 | 1.088039 |
Solvation input
| CPCM Dielectric | -0.03986652Eh |
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 | -1384.99775663 | Eh |
| Nuclear Repulsion | 2909.16534695 | Eh |
| Electronic Energy | -4294.16310358 | Eh |
| One Electron Energy | -7667.24551961 | Eh |
| Two Electron Energy | 3373.08241603 | Eh |
| Potential Energy | -2764.22527968 | Eh |
| Kinetic Energy | 1379.22752305 | Eh |
| Virial Ratio | 2.00418367 | |
| Dispersion correction | -0.026854381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.66830 | 29.99222 | -2.67608 |
| y | 9.53622 | -10.07814 | -0.54192 |
| z | -8.89705 | 7.62214 | -1.27491 |
| μ [Debye] | 7.65942 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99775663 | Eh |
| Final Single Point Energy | -1385.02461101 | |
| CPCM Dielectric | -0.03986652 | Eh |
| Nuclear Repulsion | 2909.16534695 | Eh |
| Dispersion correction | -0.026854381 | Eh |
Report data
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