GENERAL INFO
| Title: | picarbutrazox_Z_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400859 |
| 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 | 1.324232 |
| O1 | C11 | 1.460096 |
| O2 | N7 | 1.349469 |
| O2 | C20 | 1.427689 |
| O3 | C15 | 1.209636 |
| N4 | C15 | 1.365817 |
| N4 | C16 | 1.387946 |
| N4 | H40 | 1.011464 |
| N5 | C17 | 1.328835 |
| N5 | C16 | 1.325932 |
| N6 | C30 | 1.445653 |
| N6 | N9 | 1.321514 |
| N6 | C22 | 1.336232 |
| N7 | C18 | 1.274074 |
| N8 | C22 | 1.311287 |
| N8 | N10 | 1.329373 |
| N9 | N10 | 1.274482 |
| C11 | C14 | 1.521748 |
| C11 | C12 | 1.521887 |
| C11 | C13 | 1.522571 |
| C12 | H32 | 1.089833 |
| C12 | H31 | 1.091316 |
| C12 | H33 | 1.091352 |
| C13 | H35 | 1.087924 |
| C13 | H36 | 1.090905 |
| C13 | H34 | 1.091510 |
| C14 | H39 | 1.088194 |
| C14 | H37 | 1.090910 |
| C14 | H38 | 1.091356 |
| C16 | C21 | 1.398344 |
| C17 | C23 | 1.384320 |
| C17 | C20 | 1.501539 |
| C18 | C22 | 1.473837 |
| C18 | C19 | 1.474992 |
| C19 | C25 | 1.398553 |
| C19 | C26 | 1.394160 |
| C20 | H42 | 1.089440 |
| C20 | H41 | 1.092116 |
| C21 | C24 | 1.380888 |
| C21 | H43 | 1.076796 |
| C23 | H44 | 1.081107 |
| C23 | C24 | 1.387890 |
| C24 | H45 | 1.082148 |
| C25 | H46 | 1.081615 |
| C25 | C27 | 1.382839 |
| C26 | H47 | 1.081454 |
| C26 | C28 | 1.388139 |
| C27 | H48 | 1.082303 |
| C27 | C29 | 1.389961 |
| C28 | H49 | 1.082147 |
| C28 | C29 | 1.385768 |
| C29 | H50 | 1.082279 |
| C30 | H52 | 1.085921 |
| C30 | H53 | 1.085878 |
| C30 | H51 | 1.086844 |
Solvation input
| CPCM Dielectric | -0.03798164Eh |
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 | -1384.99969889 | Eh |
| Nuclear Repulsion | 2811.37062927 | Eh |
| Electronic Energy | -4196.37032816 | Eh |
| One Electron Energy | -7471.70618791 | Eh |
| Two Electron Energy | 3275.33585975 | Eh |
| Potential Energy | -2764.22751547 | Eh |
| Kinetic Energy | 1379.22781658 | Eh |
| Virial Ratio | 2.00418487 | |
| Dispersion correction | -0.026066297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.46861 | 33.34949 | -2.11912 |
| y | 4.34888 | -4.58581 | -0.23693 |
| z | 13.47032 | -10.97508 | 2.49523 |
| μ [Debye] | 8.34276 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99969889 | Eh |
| Final Single Point Energy | -1385.02576519 | |
| CPCM Dielectric | -0.03798164 | Eh |
| Nuclear Repulsion | 2811.37062927 | Eh |
| Dispersion correction | -0.026066297 | Eh |
Report data
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