GENERAL INFO
| Title: | picarbutrazox_Z_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400989 |
| 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 | 1.459571 |
| O1 | C15 | 1.324536 |
| O2 | C20 | 1.411543 |
| O2 | N7 | 1.350652 |
| O3 | C15 | 1.209639 |
| N4 | H40 | 1.010966 |
| N4 | C16 | 1.387707 |
| N4 | C15 | 1.365189 |
| N5 | C16 | 1.328081 |
| N5 | C17 | 1.322981 |
| N6 | N9 | 1.321464 |
| N6 | C22 | 1.334977 |
| N6 | C30 | 1.446400 |
| N7 | C18 | 1.273632 |
| N8 | N10 | 1.330103 |
| N8 | C22 | 1.311054 |
| N9 | N10 | 1.274549 |
| C11 | C12 | 1.522033 |
| C11 | C14 | 1.522409 |
| C11 | C13 | 1.521692 |
| C12 | H33 | 1.087882 |
| C12 | H31 | 1.091397 |
| C12 | H32 | 1.090682 |
| C13 | H36 | 1.088329 |
| C13 | H34 | 1.091324 |
| C13 | H35 | 1.090644 |
| C14 | H37 | 1.089652 |
| C14 | H39 | 1.091294 |
| C14 | H38 | 1.091345 |
| C16 | C21 | 1.395412 |
| C17 | C23 | 1.386643 |
| C17 | C20 | 1.507064 |
| C18 | C22 | 1.475636 |
| C18 | C19 | 1.473322 |
| C19 | C25 | 1.394223 |
| C19 | C26 | 1.398422 |
| C20 | H42 | 1.093718 |
| C20 | H41 | 1.092223 |
| C21 | C24 | 1.383643 |
| C21 | H43 | 1.076878 |
| C23 | H44 | 1.082021 |
| C23 | C24 | 1.385480 |
| C24 | H45 | 1.082402 |
| C25 | H46 | 1.081664 |
| C25 | C27 | 1.388004 |
| C26 | H47 | 1.081883 |
| C26 | C28 | 1.382921 |
| C27 | H48 | 1.082191 |
| C27 | C29 | 1.385610 |
| C28 | H49 | 1.082294 |
| C28 | C29 | 1.390286 |
| C29 | H50 | 1.082286 |
| C30 | H53 | 1.086700 |
| C30 | H52 | 1.088303 |
| C30 | H51 | 1.085781 |
Solvation input
| CPCM Dielectric | -0.04021146Eh |
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 | -1384.99939294 | Eh |
| Nuclear Repulsion | 2875.38017457 | Eh |
| Electronic Energy | -4260.37956751 | Eh |
| One Electron Energy | -7599.78128315 | Eh |
| Two Electron Energy | 3339.40171564 | Eh |
| Potential Energy | -2764.22659317 | Eh |
| Kinetic Energy | 1379.22720023 | Eh |
| Virial Ratio | 2.00418509 | |
| Dispersion correction | -0.026168199 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.27761 | 30.71581 | -2.56180 |
| y | 8.00809 | -8.43433 | -0.42623 |
| z | -10.42666 | 8.86364 | -1.56302 |
| μ [Debye] | 7.70441 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99939294 | Eh |
| Final Single Point Energy | -1385.02556114 | |
| CPCM Dielectric | -0.04021146 | Eh |
| Nuclear Repulsion | 2875.38017457 | Eh |
| Dispersion correction | -0.026168199 | Eh |
Report data
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