GENERAL INFO
| Title: | picarbutrazox_Z_CONF284_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400929 |
| 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 | 1.458620 |
| O1 | C15 | 1.324543 |
| O2 | N7 | 1.351253 |
| O2 | C20 | 1.425374 |
| O3 | C15 | 1.210109 |
| N4 | H40 | 1.011335 |
| N4 | C15 | 1.365095 |
| N4 | C16 | 1.386951 |
| N5 | C17 | 1.325425 |
| N5 | C16 | 1.328076 |
| N6 | N9 | 1.321890 |
| N6 | C30 | 1.445608 |
| N6 | C22 | 1.335775 |
| N7 | C18 | 1.273932 |
| N8 | C22 | 1.311345 |
| N8 | N10 | 1.329284 |
| N9 | N10 | 1.274647 |
| C11 | C12 | 1.521978 |
| C11 | C14 | 1.522093 |
| C11 | C13 | 1.522310 |
| C12 | H32 | 1.090579 |
| C12 | H33 | 1.088065 |
| C12 | H31 | 1.091239 |
| C13 | H34 | 1.091337 |
| C13 | H36 | 1.087925 |
| C13 | H35 | 1.090694 |
| C14 | H38 | 1.089822 |
| C14 | H39 | 1.091436 |
| C14 | H37 | 1.091401 |
| C16 | C21 | 1.395719 |
| C17 | C23 | 1.387078 |
| C17 | C20 | 1.503771 |
| C18 | C19 | 1.474641 |
| C18 | C22 | 1.474173 |
| C19 | C25 | 1.394310 |
| C19 | C26 | 1.398880 |
| C20 | H42 | 1.091941 |
| C20 | H41 | 1.090371 |
| C21 | C24 | 1.383136 |
| C21 | H43 | 1.077079 |
| C23 | C24 | 1.385605 |
| C23 | H44 | 1.081853 |
| C24 | H45 | 1.082293 |
| C25 | C27 | 1.387916 |
| C25 | H46 | 1.081382 |
| C26 | H47 | 1.082047 |
| C26 | C28 | 1.382881 |
| C27 | C29 | 1.385480 |
| C27 | H48 | 1.082121 |
| C28 | H49 | 1.082380 |
| C28 | C29 | 1.390202 |
| C29 | H50 | 1.082194 |
| C30 | H52 | 1.086559 |
| C30 | H51 | 1.087122 |
| C30 | H53 | 1.085875 |
Solvation input
| CPCM Dielectric | -0.04104566Eh |
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 | -1384.99921778 | Eh |
| Nuclear Repulsion | 2803.12673196 | Eh |
| Electronic Energy | -4188.12594974 | Eh |
| One Electron Energy | -7455.35948472 | Eh |
| Two Electron Energy | 3267.23353498 | Eh |
| Potential Energy | -2764.22507911 | Eh |
| Kinetic Energy | 1379.22586132 | Eh |
| Virial Ratio | 2.00418594 | |
| Dispersion correction | -0.025729533 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.57012 | 35.71861 | -2.85151 |
| y | 13.43801 | -13.08756 | 0.35045 |
| z | 10.32796 | -8.82144 | 1.50652 |
| μ [Debye] | 8.24560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99921778 | Eh |
| Final Single Point Energy | -1385.02494732 | |
| CPCM Dielectric | -0.04104566 | Eh |
| Nuclear Repulsion | 2803.12673196 | Eh |
| Dispersion correction | -0.025729533 | Eh |
Report data
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