GENERAL INFO
| Title: | picarbutrazox_Z_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400866 |
| 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 | 1.458368 |
| O1 | C15 | 1.323686 |
| O2 | C20 | 1.421109 |
| O2 | N7 | 1.349821 |
| O3 | C15 | 1.209714 |
| N4 | C15 | 1.365382 |
| N4 | C16 | 1.386772 |
| N4 | H40 | 1.011644 |
| N5 | C16 | 1.324514 |
| N5 | C17 | 1.327471 |
| N6 | C30 | 1.446979 |
| N6 | C22 | 1.335764 |
| N6 | N9 | 1.321816 |
| N7 | C18 | 1.273569 |
| N8 | N10 | 1.329685 |
| N8 | C22 | 1.310865 |
| N9 | N10 | 1.274735 |
| C11 | C14 | 1.522180 |
| C11 | C12 | 1.521874 |
| C11 | C13 | 1.522020 |
| C12 | H33 | 1.091609 |
| C12 | H31 | 1.088436 |
| C12 | H32 | 1.091046 |
| C13 | H34 | 1.091338 |
| C13 | H36 | 1.089861 |
| C13 | H35 | 1.091241 |
| C14 | H37 | 1.091123 |
| C14 | H39 | 1.091636 |
| C14 | H38 | 1.088541 |
| C16 | C21 | 1.398617 |
| C17 | C20 | 1.503343 |
| C17 | C23 | 1.383365 |
| C18 | C22 | 1.474326 |
| C18 | C19 | 1.474368 |
| C19 | C25 | 1.393975 |
| C19 | C26 | 1.398426 |
| C20 | H41 | 1.092677 |
| C20 | H42 | 1.091120 |
| C21 | C24 | 1.381300 |
| C21 | H43 | 1.077130 |
| C23 | H44 | 1.081481 |
| C23 | C24 | 1.388921 |
| C24 | H45 | 1.082312 |
| C25 | C27 | 1.388291 |
| C25 | H46 | 1.081531 |
| C26 | C28 | 1.382800 |
| C26 | H47 | 1.081687 |
| C27 | C29 | 1.385580 |
| C27 | H48 | 1.082136 |
| C28 | H49 | 1.082295 |
| C28 | C29 | 1.390389 |
| C29 | H50 | 1.082325 |
| C30 | H53 | 1.087272 |
| C30 | H51 | 1.085231 |
| C30 | H52 | 1.086730 |
Solvation input
| CPCM Dielectric | -0.03911162Eh |
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 | -1384.99976376 | Eh |
| Nuclear Repulsion | 2849.11672888 | Eh |
| Electronic Energy | -4234.11649264 | Eh |
| One Electron Energy | -7547.23288254 | Eh |
| Two Electron Energy | 3313.11638990 | Eh |
| Potential Energy | -2764.23231972 | Eh |
| Kinetic Energy | 1379.23255596 | Eh |
| Virial Ratio | 2.00418146 | |
| Dispersion correction | -0.026216422 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.87607 | 29.95991 | -1.91616 |
| y | 7.85730 | -7.93079 | -0.07349 |
| z | 13.71562 | -11.30831 | 2.40731 |
| μ [Debye] | 7.82288 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99976376 | Eh |
| Final Single Point Energy | -1385.02598019 | |
| CPCM Dielectric | -0.03911162 | Eh |
| Nuclear Repulsion | 2849.11672888 | Eh |
| Dispersion correction | -0.026216422 | Eh |
Report data
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