GENERAL INFO
| Title: | picarbutrazox_Z_CONF168_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400973 |
| 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 | 1.460039 |
| O1 | C15 | 1.324115 |
| O2 | N7 | 1.352238 |
| O2 | C20 | 1.414772 |
| O3 | C15 | 1.209722 |
| N4 | H40 | 1.011360 |
| N4 | C15 | 1.365501 |
| N4 | C16 | 1.387469 |
| N5 | C17 | 1.327675 |
| N5 | C16 | 1.325499 |
| N6 | N9 | 1.321744 |
| N6 | C30 | 1.446027 |
| N6 | C22 | 1.335844 |
| N7 | C18 | 1.274830 |
| N8 | C22 | 1.311327 |
| N8 | N10 | 1.329066 |
| N9 | N10 | 1.274441 |
| C11 | C13 | 1.522183 |
| C11 | C12 | 1.522029 |
| C11 | C14 | 1.522760 |
| C12 | H32 | 1.089833 |
| C12 | H31 | 1.091413 |
| C12 | H33 | 1.091269 |
| C13 | H36 | 1.090892 |
| C13 | H34 | 1.091439 |
| C13 | H35 | 1.087878 |
| C14 | H38 | 1.087906 |
| C14 | H39 | 1.090822 |
| C14 | H37 | 1.091561 |
| C16 | C21 | 1.397047 |
| C17 | C23 | 1.385735 |
| C17 | C20 | 1.505483 |
| C18 | C22 | 1.475092 |
| C18 | C19 | 1.473369 |
| C19 | C25 | 1.394258 |
| C19 | C26 | 1.398757 |
| C20 | H42 | 1.090469 |
| C20 | H41 | 1.094255 |
| C21 | H43 | 1.076538 |
| C21 | C24 | 1.380920 |
| C23 | C24 | 1.387943 |
| C23 | H44 | 1.079805 |
| C24 | H45 | 1.082411 |
| C25 | C27 | 1.387893 |
| C25 | H46 | 1.081320 |
| C26 | H47 | 1.081807 |
| C26 | C28 | 1.382910 |
| C27 | H48 | 1.082144 |
| C27 | C29 | 1.385580 |
| C28 | H49 | 1.082304 |
| C28 | C29 | 1.390352 |
| C29 | H50 | 1.082262 |
| C30 | H52 | 1.086210 |
| C30 | H53 | 1.086701 |
| C30 | H51 | 1.087792 |
Solvation input
| CPCM Dielectric | -0.03952569Eh |
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 | -1384.99953492 | Eh |
| Nuclear Repulsion | 2723.04841368 | Eh |
| Electronic Energy | -4108.04794859 | Eh |
| One Electron Energy | -7294.83826553 | Eh |
| Two Electron Energy | 3186.79031693 | Eh |
| Potential Energy | -2764.21268846 | Eh |
| Kinetic Energy | 1379.21315354 | Eh |
| Virial Ratio | 2.00419542 | |
| Dispersion correction | -0.025184122 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.36472 | 37.36092 | -2.00379 |
| y | -1.28618 | 2.14115 | 0.85497 |
| z | 16.60405 | -14.53927 | 2.06478 |
| μ [Debye] | 7.62941 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99953492 | Eh |
| Final Single Point Energy | -1385.02471904 | |
| CPCM Dielectric | -0.03952569 | Eh |
| Nuclear Repulsion | 2723.04841368 | Eh |
| Dispersion correction | -0.025184122 | Eh |
Report data
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