GENERAL INFO
| Title: | picarbutrazox_E_CONF307_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401339 |
| 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 | 1.458916 |
| O1 | C15 | 1.324419 |
| O2 | C20 | 1.414674 |
| O2 | N7 | 1.347111 |
| O3 | C15 | 1.209842 |
| N4 | H40 | 1.011306 |
| N4 | C15 | 1.365930 |
| N4 | C16 | 1.387475 |
| N5 | C16 | 1.325528 |
| N5 | C17 | 1.327172 |
| N6 | C22 | 1.341049 |
| N6 | N9 | 1.323248 |
| N6 | C30 | 1.447571 |
| N7 | C18 | 1.275393 |
| N8 | N10 | 1.325309 |
| N8 | C22 | 1.314537 |
| N9 | N10 | 1.275190 |
| C11 | C14 | 1.521743 |
| C11 | C13 | 1.522498 |
| C11 | C12 | 1.521829 |
| C12 | H32 | 1.091708 |
| C12 | H31 | 1.091075 |
| C12 | H33 | 1.088415 |
| C13 | H34 | 1.091508 |
| C13 | H35 | 1.091364 |
| C13 | H36 | 1.089909 |
| C14 | H39 | 1.088283 |
| C14 | H38 | 1.091050 |
| C14 | H37 | 1.091498 |
| C16 | C21 | 1.396582 |
| C17 | C23 | 1.385615 |
| C17 | C20 | 1.505274 |
| C18 | C19 | 1.481075 |
| C18 | C22 | 1.457538 |
| C19 | C26 | 1.391796 |
| C19 | C25 | 1.392534 |
| C20 | H42 | 1.090870 |
| C20 | H41 | 1.094332 |
| C21 | C24 | 1.381382 |
| C21 | H43 | 1.076829 |
| C23 | H44 | 1.080221 |
| C23 | C24 | 1.388050 |
| C24 | H45 | 1.082371 |
| C25 | C27 | 1.386379 |
| C25 | H46 | 1.082875 |
| C26 | C28 | 1.387081 |
| C26 | H47 | 1.082950 |
| C27 | C29 | 1.388681 |
| C27 | H48 | 1.082406 |
| C28 | C29 | 1.388161 |
| C28 | H49 | 1.082351 |
| C29 | H50 | 1.082384 |
| C30 | H51 | 1.086703 |
| C30 | H53 | 1.086996 |
| C30 | H52 | 1.085630 |
Solvation input
| CPCM Dielectric | -0.04069655Eh |
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 | -1385.00104625 | Eh |
| Nuclear Repulsion | 2712.34544921 | Eh |
| Electronic Energy | -4097.34649546 | Eh |
| One Electron Energy | -7273.90859309 | Eh |
| Two Electron Energy | 3176.56209763 | Eh |
| Potential Energy | -2764.21270634 | Eh |
| Kinetic Energy | 1379.21166009 | Eh |
| Virial Ratio | 2.00419761 | |
| Dispersion correction | -0.024396371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.64209 | 30.82749 | -1.81460 |
| y | 26.06073 | -23.99822 | 2.06251 |
| z | -18.28006 | 16.05116 | -2.22890 |
| μ [Debye] | 8.99191 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00104625 | Eh |
| Final Single Point Energy | -1385.02544262 | |
| CPCM Dielectric | -0.04069655 | Eh |
| Nuclear Repulsion | 2712.34544921 | Eh |
| Dispersion correction | -0.024396371 | Eh |
Report data
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