GENERAL INFO
| Title: | picarbutrazox_E_CONF311_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401336 |
| 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 | 1.458587 |
| O1 | C15 | 1.324589 |
| O2 | C20 | 1.416084 |
| O2 | N7 | 1.346736 |
| O3 | C15 | 1.209898 |
| N4 | H40 | 1.011266 |
| N4 | C15 | 1.365510 |
| N4 | C16 | 1.387297 |
| N5 | C16 | 1.326298 |
| N5 | C17 | 1.326632 |
| N6 | C22 | 1.341454 |
| N6 | N9 | 1.323518 |
| N6 | C30 | 1.447758 |
| N7 | C18 | 1.275880 |
| N8 | C22 | 1.314784 |
| N8 | N10 | 1.325336 |
| N9 | N10 | 1.275236 |
| C11 | C12 | 1.522606 |
| C11 | C13 | 1.522447 |
| C11 | C14 | 1.521449 |
| C12 | H31 | 1.091558 |
| C12 | H33 | 1.090957 |
| C12 | H32 | 1.088130 |
| C13 | H35 | 1.091567 |
| C13 | H36 | 1.091391 |
| C13 | H34 | 1.089944 |
| C14 | H38 | 1.088535 |
| C14 | H37 | 1.090802 |
| C14 | H39 | 1.091292 |
| C16 | C21 | 1.396239 |
| C17 | C23 | 1.386378 |
| C17 | C20 | 1.505782 |
| C18 | C19 | 1.480731 |
| C18 | C22 | 1.457539 |
| C19 | C26 | 1.392064 |
| C19 | C25 | 1.392784 |
| C20 | H42 | 1.090536 |
| C20 | H41 | 1.094382 |
| C21 | C24 | 1.381896 |
| C21 | H43 | 1.076918 |
| C23 | H44 | 1.080380 |
| C23 | C24 | 1.387240 |
| C24 | H45 | 1.082380 |
| C25 | C27 | 1.386373 |
| C25 | H46 | 1.083006 |
| C26 | C28 | 1.386962 |
| C26 | H47 | 1.083139 |
| C27 | C29 | 1.388825 |
| C27 | H48 | 1.082528 |
| C28 | C29 | 1.388280 |
| C28 | H49 | 1.082538 |
| C29 | H50 | 1.082399 |
| C30 | H51 | 1.086803 |
| C30 | H53 | 1.086978 |
| C30 | H52 | 1.085497 |
Solvation input
| CPCM Dielectric | -0.04088058Eh |
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 | -1385.00071758 | Eh |
| Nuclear Repulsion | 2712.00618860 | Eh |
| Electronic Energy | -4097.00690618 | Eh |
| One Electron Energy | -7273.25065178 | Eh |
| Two Electron Energy | 3176.24374560 | Eh |
| Potential Energy | -2764.20820388 | Eh |
| Kinetic Energy | 1379.20748630 | Eh |
| Virial Ratio | 2.00420041 | |
| Dispersion correction | -0.024396462 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.88383 | 30.97650 | -1.90733 |
| y | 26.56760 | -24.60935 | 1.95824 |
| z | -17.58757 | 15.34030 | -2.24727 |
| μ [Debye] | 8.99483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00071758 | Eh |
| Final Single Point Energy | -1385.02511404 | |
| CPCM Dielectric | -0.04088058 | Eh |
| Nuclear Repulsion | 2712.0061886 | Eh |
| Dispersion correction | -0.024396462 | Eh |
Report data
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