GENERAL INFO
| Title: | picarbutrazox_Z_CONF281_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400931 |
| 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 | 1.459320 |
| O1 | C15 | 1.324603 |
| O2 | N7 | 1.349660 |
| O2 | C20 | 1.426591 |
| O3 | C15 | 1.210010 |
| N4 | C15 | 1.365284 |
| N4 | H40 | 1.011450 |
| N4 | C16 | 1.387629 |
| N5 | C17 | 1.327040 |
| N5 | C16 | 1.327482 |
| N6 | N9 | 1.321538 |
| N6 | C30 | 1.445854 |
| N6 | C22 | 1.335939 |
| N7 | C18 | 1.274172 |
| N8 | C22 | 1.311340 |
| N8 | N10 | 1.329330 |
| N9 | N10 | 1.274610 |
| C11 | C12 | 1.521715 |
| C11 | C14 | 1.522293 |
| C11 | C13 | 1.522017 |
| C12 | H31 | 1.091473 |
| C12 | H32 | 1.090801 |
| C12 | H33 | 1.088067 |
| C13 | H36 | 1.091444 |
| C13 | H35 | 1.088039 |
| C13 | H34 | 1.090798 |
| C14 | H38 | 1.089835 |
| C14 | H39 | 1.091406 |
| C14 | H37 | 1.091326 |
| C16 | C21 | 1.396872 |
| C17 | C23 | 1.386600 |
| C17 | C20 | 1.502629 |
| C18 | C19 | 1.474058 |
| C18 | C22 | 1.474317 |
| C19 | C26 | 1.398849 |
| C19 | C25 | 1.394114 |
| C20 | H42 | 1.091555 |
| C20 | H41 | 1.089876 |
| C21 | C24 | 1.382510 |
| C21 | H43 | 1.076988 |
| C23 | C24 | 1.386429 |
| C23 | H44 | 1.081960 |
| C24 | H45 | 1.082271 |
| C25 | H46 | 1.081391 |
| C25 | C27 | 1.388146 |
| C26 | C28 | 1.382729 |
| C26 | H47 | 1.082035 |
| C27 | C29 | 1.385357 |
| C27 | H48 | 1.082249 |
| C28 | C29 | 1.390419 |
| C28 | H49 | 1.082325 |
| C29 | H50 | 1.082297 |
| C30 | H52 | 1.086568 |
| C30 | H53 | 1.086447 |
| C30 | H51 | 1.087574 |
Solvation input
| CPCM Dielectric | -0.04086300Eh |
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 | -1384.99944932 | Eh |
| Nuclear Repulsion | 2812.27481844 | Eh |
| Electronic Energy | -4197.27426776 | Eh |
| One Electron Energy | -7473.64390035 | Eh |
| Two Electron Energy | 3276.36963259 | Eh |
| Potential Energy | -2764.21667268 | Eh |
| Kinetic Energy | 1379.21722335 | Eh |
| Virial Ratio | 2.00419240 | |
| Dispersion correction | -0.025658556 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.56453 | 35.38139 | -3.18314 |
| y | 14.76637 | -14.14984 | 0.61653 |
| z | 6.80782 | -5.87981 | 0.92801 |
| μ [Debye] | 8.57219 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99944932 | Eh |
| Final Single Point Energy | -1385.02510788 | |
| CPCM Dielectric | -0.040863 | Eh |
| Nuclear Repulsion | 2812.27481844 | Eh |
| Dispersion correction | -0.025658556 | Eh |
Report data
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