GENERAL INFO
| Title: | picarbutrazox_E_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401272 |
| 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 | C15 | 1.324002 |
| O1 | C11 | 1.459109 |
| O2 | C20 | 1.420119 |
| O2 | N7 | 1.347279 |
| O3 | C15 | 1.209962 |
| N4 | H40 | 1.011323 |
| N4 | C15 | 1.365197 |
| N4 | C16 | 1.387354 |
| N5 | C16 | 1.328602 |
| N5 | C17 | 1.324759 |
| N6 | C22 | 1.340691 |
| N6 | N9 | 1.322487 |
| N6 | C30 | 1.448133 |
| N7 | C18 | 1.273996 |
| N8 | C22 | 1.313455 |
| N8 | N10 | 1.325305 |
| N9 | N10 | 1.275399 |
| C11 | C14 | 1.522194 |
| C11 | C12 | 1.522239 |
| C11 | C13 | 1.522327 |
| C12 | H33 | 1.088274 |
| C12 | H31 | 1.090859 |
| C12 | H32 | 1.091390 |
| C13 | H36 | 1.091350 |
| C13 | H35 | 1.089756 |
| C13 | H34 | 1.091297 |
| C14 | H39 | 1.090832 |
| C14 | H37 | 1.088071 |
| C14 | H38 | 1.091413 |
| C16 | C21 | 1.395165 |
| C17 | C23 | 1.387608 |
| C17 | C20 | 1.504574 |
| C18 | C22 | 1.460182 |
| C18 | C19 | 1.477866 |
| C19 | C25 | 1.393009 |
| C19 | C26 | 1.393038 |
| C20 | H42 | 1.091724 |
| C20 | H41 | 1.092740 |
| C21 | C24 | 1.383604 |
| C21 | H43 | 1.076808 |
| C23 | C24 | 1.385204 |
| C23 | H44 | 1.081595 |
| C24 | H45 | 1.082406 |
| C25 | C27 | 1.386592 |
| C25 | H46 | 1.082004 |
| C26 | C28 | 1.385984 |
| C26 | H47 | 1.082512 |
| C27 | C29 | 1.387919 |
| C27 | H48 | 1.082084 |
| C28 | C29 | 1.388012 |
| C28 | H49 | 1.082081 |
| C29 | H50 | 1.082405 |
| C30 | H51 | 1.085910 |
| C30 | H52 | 1.085625 |
| C30 | H53 | 1.087040 |
Solvation input
| CPCM Dielectric | -0.03960523Eh |
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 | -1385.00180582 | Eh |
| Nuclear Repulsion | 2783.84197032 | Eh |
| Electronic Energy | -4168.84377614 | Eh |
| One Electron Energy | -7416.88841216 | Eh |
| Two Electron Energy | 3248.04463602 | Eh |
| Potential Energy | -2764.23936171 | Eh |
| Kinetic Energy | 1379.23755588 | Eh |
| Virial Ratio | 2.00417930 | |
| Dispersion correction | -0.025666657 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.95585 | 29.32762 | -0.62823 |
| y | 13.65929 | -11.82190 | 1.83739 |
| z | -19.22850 | 16.56620 | -2.66230 |
| μ [Debye] | 8.37581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00180582 | Eh |
| Final Single Point Energy | -1385.02747248 | |
| CPCM Dielectric | -0.03960523 | Eh |
| Nuclear Repulsion | 2783.84197032 | Eh |
| Dispersion correction | -0.025666657 | Eh |
Report data
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