GENERAL INFO
| Title: | picarbutrazox_Z_CONF362_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400907 |
| 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 | 1.458197 |
| O1 | C15 | 1.324351 |
| O2 | N7 | 1.346569 |
| O2 | C20 | 1.421529 |
| O3 | C15 | 1.209974 |
| N4 | H40 | 1.011363 |
| N4 | C15 | 1.364555 |
| N4 | C16 | 1.386560 |
| N5 | C17 | 1.324758 |
| N5 | C16 | 1.327595 |
| N6 | C30 | 1.446216 |
| N6 | C22 | 1.335798 |
| N6 | N9 | 1.321585 |
| N7 | C18 | 1.274973 |
| N8 | C22 | 1.311587 |
| N8 | N10 | 1.329139 |
| N9 | N10 | 1.274889 |
| C11 | C12 | 1.522135 |
| C11 | C13 | 1.522087 |
| C11 | C14 | 1.521952 |
| C12 | H33 | 1.090781 |
| C12 | H31 | 1.091601 |
| C12 | H32 | 1.088241 |
| C13 | H34 | 1.091470 |
| C13 | H36 | 1.089798 |
| C13 | H35 | 1.091320 |
| C14 | H37 | 1.088317 |
| C14 | H39 | 1.090837 |
| C14 | H38 | 1.091601 |
| C16 | C21 | 1.395546 |
| C17 | C23 | 1.387378 |
| C17 | C20 | 1.500358 |
| C18 | C22 | 1.474912 |
| C18 | C19 | 1.472905 |
| C19 | C25 | 1.394185 |
| C19 | C26 | 1.399054 |
| C20 | H42 | 1.092220 |
| C20 | H41 | 1.095409 |
| C21 | C24 | 1.383053 |
| C21 | H43 | 1.076836 |
| C23 | C24 | 1.385926 |
| C23 | H44 | 1.081256 |
| C24 | H45 | 1.082288 |
| C25 | C27 | 1.388418 |
| C25 | H46 | 1.081493 |
| C26 | C28 | 1.382419 |
| C26 | H47 | 1.081626 |
| C27 | H48 | 1.082163 |
| C27 | C29 | 1.385483 |
| C28 | C29 | 1.390464 |
| C28 | H49 | 1.082315 |
| C29 | H50 | 1.082296 |
| C30 | H51 | 1.085994 |
| C30 | H53 | 1.086749 |
| C30 | H52 | 1.087677 |
Solvation input
| CPCM Dielectric | -0.03776222Eh |
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 | -1384.99928379 | Eh |
| Nuclear Repulsion | 2717.34380355 | Eh |
| Electronic Energy | -4102.34308734 | Eh |
| One Electron Energy | -7283.79310935 | Eh |
| Two Electron Energy | 3181.45002200 | Eh |
| Potential Energy | -2764.22778716 | Eh |
| Kinetic Energy | 1379.22850337 | Eh |
| Virial Ratio | 2.00418406 | |
| Dispersion correction | -0.024549804 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.44498 | 37.55866 | -1.88633 |
| y | 10.59963 | -7.80924 | 2.79038 |
| z | -2.72540 | 1.79415 | -0.93125 |
| μ [Debye] | 8.88237 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99928379 | Eh |
| Final Single Point Energy | -1385.02383359 | |
| CPCM Dielectric | -0.03776222 | Eh |
| Nuclear Repulsion | 2717.34380355 | Eh |
| Dispersion correction | -0.024549804 | Eh |
Report data
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