GENERAL INFO
| Title: | picarbutrazox_Z_CONF430_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400888 |
| 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 | 1.459178 |
| O1 | C15 | 1.324528 |
| O2 | C20 | 1.417588 |
| O2 | N7 | 1.347664 |
| O3 | C15 | 1.209780 |
| N4 | H40 | 1.011340 |
| N4 | C15 | 1.365501 |
| N4 | C16 | 1.387203 |
| N5 | C16 | 1.324960 |
| N5 | C17 | 1.326982 |
| N6 | C30 | 1.445566 |
| N6 | C22 | 1.335835 |
| N6 | N9 | 1.321811 |
| N7 | C18 | 1.274960 |
| N8 | N10 | 1.329443 |
| N8 | C22 | 1.311336 |
| N9 | N10 | 1.274442 |
| C11 | C14 | 1.522054 |
| C11 | C12 | 1.522003 |
| C11 | C13 | 1.522020 |
| C12 | H32 | 1.089817 |
| C12 | H33 | 1.091335 |
| C12 | H31 | 1.091378 |
| C13 | H36 | 1.090870 |
| C13 | H34 | 1.091428 |
| C13 | H35 | 1.088083 |
| C14 | H37 | 1.088313 |
| C14 | H38 | 1.090890 |
| C14 | H39 | 1.091483 |
| C16 | C21 | 1.397026 |
| C17 | C23 | 1.385087 |
| C17 | C20 | 1.501498 |
| C18 | C19 | 1.473503 |
| C18 | C22 | 1.473716 |
| C19 | C26 | 1.394363 |
| C19 | C25 | 1.398514 |
| C20 | H41 | 1.095216 |
| C20 | H42 | 1.092723 |
| C21 | C24 | 1.380989 |
| C21 | H43 | 1.076849 |
| C23 | C24 | 1.388635 |
| C23 | H44 | 1.080008 |
| C24 | H45 | 1.082426 |
| C25 | C27 | 1.382837 |
| C25 | H46 | 1.081767 |
| C26 | C28 | 1.387914 |
| C26 | H47 | 1.081397 |
| C27 | H48 | 1.082258 |
| C27 | C29 | 1.390148 |
| C28 | H49 | 1.082165 |
| C28 | C29 | 1.385670 |
| C29 | H50 | 1.082351 |
| C30 | H52 | 1.085909 |
| C30 | H51 | 1.087236 |
| C30 | H53 | 1.086026 |
Solvation input
| CPCM Dielectric | -0.03831065Eh |
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 | -1384.99914749 | Eh |
| Nuclear Repulsion | 2697.37016116 | Eh |
| Electronic Energy | -4082.36930865 | Eh |
| One Electron Energy | -7243.96817641 | Eh |
| Two Electron Energy | 3161.59886777 | Eh |
| Potential Energy | -2764.21529008 | Eh |
| Kinetic Energy | 1379.21614260 | Eh |
| Virial Ratio | 2.00419296 | |
| Dispersion correction | -0.024334404 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.43103 | 37.29939 | -1.13163 |
| y | 9.71544 | -7.74848 | 1.96696 |
| z | -2.47067 | -0.08089 | -2.55156 |
| μ [Debye] | 8.67941 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99914749 | Eh |
| Final Single Point Energy | -1385.02348189 | |
| CPCM Dielectric | -0.03831065 | Eh |
| Nuclear Repulsion | 2697.37016116 | Eh |
| Dispersion correction | -0.024334404 | Eh |
Report data
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