GENERAL INFO
| Title: | picarbutrazox_E_CONF281_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401352 |
| 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 | 1.460155 |
| O1 | C15 | 1.324070 |
| O2 | N7 | 1.347058 |
| O2 | C20 | 1.414169 |
| O3 | C15 | 1.209779 |
| N4 | C16 | 1.387726 |
| N4 | C15 | 1.365655 |
| N4 | H40 | 1.011260 |
| N5 | C17 | 1.327199 |
| N5 | C16 | 1.325936 |
| N6 | N9 | 1.323154 |
| N6 | C30 | 1.447371 |
| N6 | C22 | 1.340844 |
| N7 | C18 | 1.275951 |
| N8 | C22 | 1.314137 |
| N8 | N10 | 1.324978 |
| N9 | N10 | 1.274688 |
| C11 | C12 | 1.521871 |
| C11 | C13 | 1.522186 |
| C11 | C14 | 1.521798 |
| C12 | H33 | 1.091332 |
| C12 | H32 | 1.089830 |
| C12 | H31 | 1.091279 |
| C13 | H36 | 1.087529 |
| C13 | H34 | 1.090740 |
| C13 | H35 | 1.091273 |
| C14 | H39 | 1.088289 |
| C14 | H37 | 1.090766 |
| C14 | H38 | 1.091276 |
| C16 | C21 | 1.396597 |
| C17 | C20 | 1.506211 |
| C17 | C23 | 1.385975 |
| C18 | C19 | 1.480065 |
| C18 | C22 | 1.458903 |
| C19 | C26 | 1.393016 |
| C19 | C25 | 1.392338 |
| C20 | H41 | 1.090528 |
| C20 | H42 | 1.094585 |
| C21 | C24 | 1.380946 |
| C21 | H43 | 1.076552 |
| C23 | C24 | 1.387747 |
| C23 | H44 | 1.079870 |
| C24 | H45 | 1.082198 |
| C25 | H46 | 1.082258 |
| C25 | C27 | 1.386607 |
| C26 | H47 | 1.082301 |
| C26 | C28 | 1.386027 |
| C27 | C29 | 1.387716 |
| C27 | H48 | 1.081953 |
| C28 | H49 | 1.082024 |
| C28 | C29 | 1.388321 |
| C29 | H50 | 1.082400 |
| C30 | H52 | 1.086461 |
| C30 | H53 | 1.085424 |
| C30 | H51 | 1.086097 |
Solvation input
| CPCM Dielectric | -0.04019567Eh |
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 | -1385.00068708 | Eh |
| Nuclear Repulsion | 2717.51808203 | Eh |
| Electronic Energy | -4102.51876911 | Eh |
| One Electron Energy | -7284.21759622 | Eh |
| Two Electron Energy | 3181.69882711 | Eh |
| Potential Energy | -2764.23268480 | Eh |
| Kinetic Energy | 1379.23199772 | Eh |
| Virial Ratio | 2.00418254 | |
| Dispersion correction | -0.024626911 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.17787 | 34.94581 | -3.23206 |
| y | 22.73478 | -21.54007 | 1.19471 |
| z | -6.76964 | 7.67916 | 0.90952 |
| μ [Debye] | 9.05850 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00068708 | Eh |
| Final Single Point Energy | -1385.02531399 | |
| CPCM Dielectric | -0.04019567 | Eh |
| Nuclear Repulsion | 2717.51808203 | Eh |
| Dispersion correction | -0.024626911 | Eh |
Report data
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