GENERAL INFO
| Title: | picarbutrazox_E_CONF459_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401285 |
| 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 | C15 | 1.324006 |
| O1 | C11 | 1.459360 |
| O2 | C20 | 1.421388 |
| O2 | N7 | 1.345491 |
| O3 | C15 | 1.209975 |
| N4 | C15 | 1.365025 |
| N4 | C16 | 1.387072 |
| N4 | H40 | 1.011578 |
| N5 | C16 | 1.325166 |
| N5 | C17 | 1.327164 |
| N6 | C30 | 1.448176 |
| N6 | N9 | 1.323130 |
| N6 | C22 | 1.341028 |
| N7 | C18 | 1.274513 |
| N8 | C22 | 1.314224 |
| N8 | N10 | 1.325568 |
| N9 | N10 | 1.275358 |
| C11 | C12 | 1.522073 |
| C11 | C13 | 1.522625 |
| C11 | C14 | 1.522162 |
| C12 | H32 | 1.091338 |
| C12 | H33 | 1.091335 |
| C12 | H31 | 1.089823 |
| C13 | H35 | 1.091582 |
| C13 | H34 | 1.091132 |
| C13 | H36 | 1.088164 |
| C14 | H38 | 1.091674 |
| C14 | H39 | 1.088409 |
| C14 | H37 | 1.091115 |
| C16 | C21 | 1.398946 |
| C17 | C20 | 1.503193 |
| C17 | C23 | 1.383863 |
| C18 | C19 | 1.478515 |
| C18 | C22 | 1.460268 |
| C19 | C26 | 1.393187 |
| C19 | C25 | 1.393582 |
| C20 | H42 | 1.091194 |
| C20 | H41 | 1.093151 |
| C21 | H43 | 1.076849 |
| C21 | C24 | 1.380944 |
| C23 | H44 | 1.081513 |
| C23 | C24 | 1.388217 |
| C24 | H45 | 1.082296 |
| C25 | H46 | 1.082180 |
| C25 | C27 | 1.386436 |
| C26 | H47 | 1.082609 |
| C26 | C28 | 1.386626 |
| C27 | C29 | 1.388553 |
| C27 | H48 | 1.082314 |
| C28 | C29 | 1.388161 |
| C28 | H49 | 1.082309 |
| C29 | H50 | 1.082439 |
| C30 | H53 | 1.086082 |
| C30 | H52 | 1.086546 |
| C30 | H51 | 1.085614 |
Solvation input
| CPCM Dielectric | -0.04202425Eh |
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 | -1385.00110525 | Eh |
| Nuclear Repulsion | 2847.85563799 | Eh |
| Electronic Energy | -4232.85674324 | Eh |
| One Electron Energy | -7545.33405102 | Eh |
| Two Electron Energy | 3312.47730778 | Eh |
| Potential Energy | -2764.22982346 | Eh |
| Kinetic Energy | 1379.22871821 | Eh |
| Virial Ratio | 2.00418523 | |
| Dispersion correction | -0.026020502 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.26736 | 26.11966 | -0.14769 |
| y | 20.46166 | -17.93733 | 2.52432 |
| z | -5.65319 | 3.83338 | -1.81981 |
| μ [Debye] | 7.91872 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00110525 | Eh |
| Final Single Point Energy | -1385.02712575 | |
| CPCM Dielectric | -0.04202425 | Eh |
| Nuclear Repulsion | 2847.85563799 | Eh |
| Dispersion correction | -0.026020502 | Eh |
Report data
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