GENERAL INFO
| Title: | picarbutrazox_E_CONF167_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401400 |
| 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 | 1.458118 |
| O1 | C15 | 1.324210 |
| O2 | N7 | 1.345665 |
| O2 | C20 | 1.420642 |
| O3 | C15 | 1.210047 |
| N4 | H40 | 1.011277 |
| N4 | C15 | 1.364682 |
| N4 | C16 | 1.386959 |
| N5 | C16 | 1.328447 |
| N5 | C17 | 1.324329 |
| N6 | C22 | 1.342066 |
| N6 | N9 | 1.322995 |
| N6 | C30 | 1.448872 |
| N7 | C18 | 1.273582 |
| N8 | C22 | 1.314054 |
| N8 | N10 | 1.325018 |
| N9 | N10 | 1.274910 |
| C11 | C13 | 1.522376 |
| C11 | C12 | 1.522369 |
| C11 | C14 | 1.521851 |
| C12 | H31 | 1.089804 |
| C12 | H32 | 1.091398 |
| C12 | H33 | 1.091449 |
| C13 | H36 | 1.091376 |
| C13 | H35 | 1.090662 |
| C13 | H34 | 1.087935 |
| C14 | H37 | 1.090593 |
| C14 | H39 | 1.088220 |
| C14 | H38 | 1.091336 |
| C16 | C21 | 1.394939 |
| C17 | C23 | 1.387443 |
| C17 | C20 | 1.504509 |
| C18 | C22 | 1.459358 |
| C18 | C19 | 1.480157 |
| C19 | C26 | 1.393092 |
| C19 | C25 | 1.393091 |
| C20 | H41 | 1.091791 |
| C20 | H42 | 1.093062 |
| C21 | C24 | 1.384023 |
| C21 | H43 | 1.077131 |
| C23 | C24 | 1.385479 |
| C23 | H44 | 1.081573 |
| C24 | H45 | 1.082497 |
| C25 | C27 | 1.386509 |
| C25 | H46 | 1.082906 |
| C26 | C28 | 1.386690 |
| C26 | H47 | 1.083110 |
| C27 | H48 | 1.082746 |
| C27 | C29 | 1.388458 |
| C28 | H49 | 1.082650 |
| C28 | C29 | 1.388787 |
| C29 | H50 | 1.082404 |
| C30 | H53 | 1.085933 |
| C30 | H51 | 1.086819 |
| C30 | H52 | 1.085673 |
Solvation input
| CPCM Dielectric | -0.03981627Eh |
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 | -1385.00071613 | Eh |
| Nuclear Repulsion | 2778.78158055 | Eh |
| Electronic Energy | -4163.78229668 | Eh |
| One Electron Energy | -7406.77867881 | Eh |
| Two Electron Energy | 3242.99638213 | Eh |
| Potential Energy | -2764.22808240 | Eh |
| Kinetic Energy | 1379.22736627 | Eh |
| Virial Ratio | 2.00418593 | |
| Dispersion correction | -0.025633327 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.61469 | 30.46902 | -1.14567 |
| y | 16.38308 | -13.29412 | 3.08896 |
| z | -12.97434 | 12.42684 | -0.54750 |
| μ [Debye] | 8.48899 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00071613 | Eh |
| Final Single Point Energy | -1385.02634946 | |
| CPCM Dielectric | -0.03981627 | Eh |
| Nuclear Repulsion | 2778.78158055 | Eh |
| Dispersion correction | -0.025633327 | Eh |
Report data
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