GENERAL INFO
| Title: | picarbutrazox_Z_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400854 |
| 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 | 1.459772 |
| O1 | C15 | 1.324262 |
| O2 | C20 | 1.417500 |
| O2 | N7 | 1.351713 |
| O3 | C15 | 1.209584 |
| N4 | C15 | 1.365136 |
| N4 | C16 | 1.387631 |
| N4 | H40 | 1.011581 |
| N5 | C16 | 1.324974 |
| N5 | C17 | 1.326776 |
| N6 | C30 | 1.446830 |
| N6 | C22 | 1.334754 |
| N6 | N9 | 1.321894 |
| N7 | C18 | 1.273637 |
| N8 | N10 | 1.330254 |
| N8 | C22 | 1.310712 |
| N9 | N10 | 1.274585 |
| C11 | C12 | 1.522446 |
| C11 | C13 | 1.522035 |
| C11 | C14 | 1.521775 |
| C12 | H31 | 1.090758 |
| C12 | H33 | 1.091434 |
| C12 | H32 | 1.087867 |
| C13 | H35 | 1.091426 |
| C13 | H34 | 1.087915 |
| C13 | H36 | 1.090690 |
| C14 | H37 | 1.091273 |
| C14 | H38 | 1.089836 |
| C14 | H39 | 1.091390 |
| C16 | C21 | 1.398352 |
| C17 | C20 | 1.504035 |
| C17 | C23 | 1.383685 |
| C18 | C22 | 1.475204 |
| C18 | C19 | 1.472812 |
| C19 | C25 | 1.394125 |
| C19 | C26 | 1.398511 |
| C20 | H41 | 1.092784 |
| C20 | H42 | 1.091682 |
| C21 | C24 | 1.381046 |
| C21 | H43 | 1.076577 |
| C23 | H44 | 1.081494 |
| C23 | C24 | 1.388135 |
| C24 | H45 | 1.082311 |
| C25 | C27 | 1.387779 |
| C25 | H46 | 1.081629 |
| C26 | C28 | 1.382742 |
| C26 | H47 | 1.081800 |
| C27 | C29 | 1.385570 |
| C27 | H48 | 1.082107 |
| C28 | H49 | 1.082294 |
| C28 | C29 | 1.390426 |
| C29 | H50 | 1.082286 |
| C30 | H52 | 1.087445 |
| C30 | H53 | 1.085405 |
| C30 | H51 | 1.087244 |
Solvation input
| CPCM Dielectric | -0.03975658Eh |
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 | -1385.00011479 | Eh |
| Nuclear Repulsion | 2851.85740035 | Eh |
| Electronic Energy | -4236.85751514 | Eh |
| One Electron Energy | -7552.72534192 | Eh |
| Two Electron Energy | 3315.86782678 | Eh |
| Potential Energy | -2764.23948735 | Eh |
| Kinetic Energy | 1379.23937256 | Eh |
| Virial Ratio | 2.00417675 | |
| Dispersion correction | -0.026160296 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.01250 | 30.07376 | -1.93874 |
| y | 8.62116 | -8.49853 | 0.12263 |
| z | 13.89294 | -11.46941 | 2.42353 |
| μ [Debye] | 7.89484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00011479 | Eh |
| Final Single Point Energy | -1385.02627509 | |
| CPCM Dielectric | -0.03975658 | Eh |
| Nuclear Repulsion | 2851.85740035 | Eh |
| Dispersion correction | -0.026160296 | Eh |
Report data
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