GENERAL INFO
| Title: | picarbutrazox_E_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401251 |
| 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 | 1.323901 |
| O1 | C11 | 1.458989 |
| O2 | C20 | 1.418271 |
| O2 | N7 | 1.347573 |
| O3 | C15 | 1.209980 |
| N4 | H40 | 1.011404 |
| N4 | C15 | 1.364889 |
| N4 | C16 | 1.387175 |
| N5 | C16 | 1.328169 |
| N5 | C17 | 1.324687 |
| N6 | C22 | 1.340717 |
| N6 | N9 | 1.322194 |
| N6 | C30 | 1.447938 |
| N7 | C18 | 1.274178 |
| N8 | C22 | 1.313355 |
| N8 | N10 | 1.325079 |
| N9 | N10 | 1.275166 |
| C11 | C13 | 1.522135 |
| C11 | C12 | 1.522486 |
| C11 | C14 | 1.522114 |
| C12 | H31 | 1.091476 |
| C12 | H33 | 1.088019 |
| C12 | H32 | 1.090856 |
| C13 | H34 | 1.091118 |
| C13 | H35 | 1.088302 |
| C13 | H36 | 1.091538 |
| C14 | H38 | 1.091233 |
| C14 | H39 | 1.089688 |
| C14 | H37 | 1.091205 |
| C16 | C21 | 1.395186 |
| C17 | C20 | 1.504433 |
| C17 | C23 | 1.387541 |
| C18 | C22 | 1.460022 |
| C18 | C19 | 1.478213 |
| C19 | C26 | 1.392305 |
| C19 | C25 | 1.392595 |
| C20 | H42 | 1.091895 |
| C20 | H41 | 1.092752 |
| C21 | C24 | 1.383399 |
| C21 | H43 | 1.076783 |
| C23 | C24 | 1.385680 |
| C23 | H44 | 1.081429 |
| C24 | H45 | 1.082412 |
| C25 | C27 | 1.386485 |
| C25 | H46 | 1.081650 |
| C26 | C28 | 1.386009 |
| C26 | H47 | 1.082123 |
| C27 | H48 | 1.081752 |
| C27 | C29 | 1.387302 |
| C28 | H49 | 1.081671 |
| C28 | C29 | 1.387580 |
| C29 | H50 | 1.082362 |
| C30 | H51 | 1.086880 |
| C30 | H53 | 1.085657 |
| C30 | H52 | 1.085520 |
Solvation input
| CPCM Dielectric | -0.03957992Eh |
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 | -1385.00201237 | Eh |
| Nuclear Repulsion | 2775.06357552 | Eh |
| Electronic Energy | -4160.06558788 | Eh |
| One Electron Energy | -7399.31613596 | Eh |
| Two Electron Energy | 3239.25054807 | Eh |
| Potential Energy | -2764.25340954 | Eh |
| Kinetic Energy | 1379.25139717 | Eh |
| Virial Ratio | 2.00416937 | |
| Dispersion correction | -0.025501009 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.09764 | 29.38231 | -0.71533 |
| y | 14.42037 | -12.58292 | 1.83745 |
| z | -20.26518 | 17.58337 | -2.68181 |
| μ [Debye] | 8.46080 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00201237 | Eh |
| Final Single Point Energy | -1385.02751338 | |
| CPCM Dielectric | -0.03957992 | Eh |
| Nuclear Repulsion | 2775.06357552 | Eh |
| Dispersion correction | -0.025501009 | Eh |
Report data
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