GENERAL INFO
| Title: | picarbutrazox_E_CONF429_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401302 |
| 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 | 1.458667 |
| O1 | C15 | 1.323999 |
| O2 | C20 | 1.424140 |
| O2 | N7 | 1.345561 |
| O3 | C15 | 1.209843 |
| N4 | C16 | 1.386983 |
| N4 | C15 | 1.365435 |
| N4 | H40 | 1.011290 |
| N5 | C16 | 1.324913 |
| N5 | C17 | 1.328231 |
| N6 | N9 | 1.322985 |
| N6 | C30 | 1.447465 |
| N6 | C22 | 1.341107 |
| N7 | C18 | 1.274635 |
| N8 | C22 | 1.314323 |
| N8 | N10 | 1.325397 |
| N9 | N10 | 1.274888 |
| C11 | C13 | 1.521802 |
| C11 | C14 | 1.522146 |
| C11 | C12 | 1.522311 |
| C12 | H31 | 1.091161 |
| C12 | H32 | 1.090535 |
| C12 | H33 | 1.087662 |
| C13 | H35 | 1.089955 |
| C13 | H34 | 1.090908 |
| C13 | H36 | 1.087710 |
| C14 | H38 | 1.091437 |
| C14 | H39 | 1.091364 |
| C14 | H37 | 1.089713 |
| C16 | C21 | 1.399262 |
| C17 | C20 | 1.502198 |
| C17 | C23 | 1.383973 |
| C18 | C19 | 1.479742 |
| C18 | C22 | 1.459303 |
| C19 | C25 | 1.392769 |
| C19 | C26 | 1.393312 |
| C20 | H42 | 1.090456 |
| C20 | H41 | 1.092546 |
| C21 | H43 | 1.077167 |
| C21 | C24 | 1.380630 |
| C23 | C24 | 1.388890 |
| C23 | H44 | 1.081439 |
| C24 | H45 | 1.082510 |
| C25 | H46 | 1.082752 |
| C25 | C27 | 1.386347 |
| C26 | C28 | 1.386248 |
| C26 | H47 | 1.082533 |
| C27 | H48 | 1.082374 |
| C27 | C29 | 1.387949 |
| C28 | H49 | 1.082451 |
| C28 | C29 | 1.388490 |
| C29 | H50 | 1.082426 |
| C30 | H53 | 1.085189 |
| C30 | H52 | 1.086278 |
| C30 | H51 | 1.086486 |
Solvation input
| CPCM Dielectric | -0.04242361Eh |
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 | -1385.00127650 | Eh |
| Nuclear Repulsion | 2800.49394678 | Eh |
| Electronic Energy | -4185.49522328 | Eh |
| One Electron Energy | -7450.73579618 | Eh |
| Two Electron Energy | 3265.24057290 | Eh |
| Potential Energy | -2764.23797144 | Eh |
| Kinetic Energy | 1379.23669494 | Eh |
| Virial Ratio | 2.00417954 | |
| Dispersion correction | -0.025133264 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.45626 | 27.87362 | -0.58264 |
| y | 23.67294 | -21.01242 | 2.66052 |
| z | -5.62791 | 3.69666 | -1.93124 |
| μ [Debye] | 8.48654 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0012765 | Eh |
| Final Single Point Energy | -1385.02640976 | |
| CPCM Dielectric | -0.04242361 | Eh |
| Nuclear Repulsion | 2800.49394678 | Eh |
| Dispersion correction | -0.025133264 | Eh |
Report data
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