GENERAL INFO
| Title: | picarbutrazox_E_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401273 |
| 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 | 1.459747 |
| O1 | C15 | 1.324248 |
| O2 | C20 | 1.428213 |
| O2 | N7 | 1.344953 |
| O3 | C15 | 1.209777 |
| N4 | H40 | 1.011685 |
| N4 | C16 | 1.387883 |
| N4 | C15 | 1.365352 |
| N5 | C17 | 1.327773 |
| N5 | C16 | 1.326058 |
| N6 | C30 | 1.447719 |
| N6 | N9 | 1.323359 |
| N6 | C22 | 1.341469 |
| N7 | C18 | 1.274630 |
| N8 | N10 | 1.325290 |
| N8 | C22 | 1.314333 |
| N9 | N10 | 1.274905 |
| C11 | C13 | 1.521977 |
| C11 | C14 | 1.522113 |
| C11 | C12 | 1.522080 |
| C12 | H33 | 1.088036 |
| C12 | H31 | 1.090841 |
| C12 | H32 | 1.091448 |
| C13 | H34 | 1.089845 |
| C13 | H35 | 1.091417 |
| C13 | H36 | 1.091401 |
| C14 | H37 | 1.091458 |
| C14 | H39 | 1.087982 |
| C14 | H38 | 1.090820 |
| C16 | C21 | 1.397200 |
| C17 | C23 | 1.385604 |
| C17 | C20 | 1.502831 |
| C18 | C22 | 1.459233 |
| C18 | C19 | 1.479837 |
| C19 | C26 | 1.392643 |
| C19 | C25 | 1.392716 |
| C20 | H41 | 1.091863 |
| C20 | H42 | 1.089531 |
| C21 | H43 | 1.077055 |
| C21 | C24 | 1.381693 |
| C23 | H44 | 1.081579 |
| C23 | C24 | 1.387107 |
| C24 | H45 | 1.082210 |
| C25 | C27 | 1.386735 |
| C25 | H46 | 1.082458 |
| C26 | C28 | 1.386593 |
| C26 | H47 | 1.082649 |
| C27 | H48 | 1.082285 |
| C27 | C29 | 1.388208 |
| C28 | C29 | 1.388093 |
| C28 | H49 | 1.082242 |
| C29 | H50 | 1.082442 |
| C30 | H52 | 1.085890 |
| C30 | H51 | 1.085647 |
| C30 | H53 | 1.086896 |
Solvation input
| CPCM Dielectric | -0.04121810Eh |
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 | -1384.99983332 | Eh |
| Nuclear Repulsion | 2847.14538841 | Eh |
| Electronic Energy | -4232.14522173 | Eh |
| One Electron Energy | -7543.89469220 | Eh |
| Two Electron Energy | 3311.74947047 | Eh |
| Potential Energy | -2764.23320555 | Eh |
| Kinetic Energy | 1379.23337223 | Eh |
| Virial Ratio | 2.00418092 | |
| Dispersion correction | -0.025633808 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.47460 | 25.65748 | 0.18288 |
| y | 10.47516 | -9.32995 | 1.14521 |
| z | -11.49199 | 8.73543 | -2.75656 |
| μ [Debye] | 7.60145 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99983332 | Eh |
| Final Single Point Energy | -1385.02546713 | |
| CPCM Dielectric | -0.0412181 | Eh |
| Nuclear Repulsion | 2847.14538841 | Eh |
| Dispersion correction | -0.025633808 | Eh |
Report data
This HTML file
