GENERAL INFO
| Title: | picarbutrazox_Z_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400863 |
| 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 | 1.458236 |
| O1 | C15 | 1.323770 |
| O2 | C20 | 1.420220 |
| O2 | N7 | 1.350152 |
| O3 | C15 | 1.209767 |
| N4 | C15 | 1.365389 |
| N4 | H40 | 1.011569 |
| N4 | C16 | 1.386794 |
| N5 | C16 | 1.324520 |
| N5 | C17 | 1.327275 |
| N6 | C30 | 1.446988 |
| N6 | C22 | 1.335559 |
| N6 | N9 | 1.321740 |
| N7 | C18 | 1.273837 |
| N8 | N10 | 1.329644 |
| N8 | C22 | 1.311138 |
| N9 | N10 | 1.274582 |
| C11 | C14 | 1.521636 |
| C11 | C12 | 1.522185 |
| C11 | C13 | 1.522062 |
| C12 | H32 | 1.091382 |
| C12 | H33 | 1.089835 |
| C12 | H31 | 1.091286 |
| C13 | H36 | 1.091706 |
| C13 | H34 | 1.088551 |
| C13 | H35 | 1.091112 |
| C14 | H39 | 1.091654 |
| C14 | H37 | 1.088347 |
| C14 | H38 | 1.090992 |
| C16 | C21 | 1.398563 |
| C17 | C20 | 1.503354 |
| C17 | C23 | 1.383514 |
| C18 | C22 | 1.474476 |
| C18 | C19 | 1.474276 |
| C19 | C25 | 1.394104 |
| C19 | C26 | 1.398476 |
| C20 | H41 | 1.092536 |
| C20 | H42 | 1.091286 |
| C21 | C24 | 1.381361 |
| C21 | H43 | 1.077152 |
| C23 | H44 | 1.081504 |
| C23 | C24 | 1.388976 |
| C24 | H45 | 1.082332 |
| C25 | C27 | 1.388272 |
| C25 | H46 | 1.081531 |
| C26 | C28 | 1.382753 |
| C26 | H47 | 1.081681 |
| C27 | C29 | 1.385463 |
| C27 | H48 | 1.082114 |
| C28 | H49 | 1.082309 |
| C28 | C29 | 1.390409 |
| C29 | H50 | 1.082298 |
| C30 | H52 | 1.087281 |
| C30 | H51 | 1.086975 |
| C30 | H53 | 1.085354 |
Solvation input
| CPCM Dielectric | -0.03917252Eh |
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 | -1384.99985822 | Eh |
| Nuclear Repulsion | 2842.56597695 | Eh |
| Electronic Energy | -4227.56583517 | Eh |
| One Electron Energy | -7534.12978141 | Eh |
| Two Electron Energy | 3306.56394624 | Eh |
| Potential Energy | -2764.23092759 | Eh |
| Kinetic Energy | 1379.23106937 | Eh |
| Virial Ratio | 2.00418261 | |
| Dispersion correction | -0.026084414 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.76932 | 29.96114 | -1.80817 |
| y | 7.80288 | -7.81063 | -0.00775 |
| z | 13.51577 | -11.06772 | 2.44805 |
| μ [Debye] | 7.73581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99985822 | Eh |
| Final Single Point Energy | -1385.02594263 | |
| CPCM Dielectric | -0.03917252 | Eh |
| Nuclear Repulsion | 2842.56597695 | Eh |
| Dispersion correction | -0.026084414 | Eh |
Report data
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