GENERAL INFO
| Title: | picarbutrazox_Z_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400881 |
| 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 | 1.454907 |
| O1 | C15 | 1.327072 |
| O2 | N7 | 1.363793 |
| O2 | C20 | 1.413335 |
| O3 | C15 | 1.211184 |
| N4 | C15 | 1.360765 |
| N4 | H40 | 1.021453 |
| N4 | C16 | 1.386662 |
| N5 | C16 | 1.325787 |
| N5 | C17 | 1.318410 |
| N6 | C22 | 1.332309 |
| N6 | C30 | 1.446287 |
| N6 | N9 | 1.323821 |
| N7 | C18 | 1.272343 |
| N8 | C22 | 1.311812 |
| N8 | N10 | 1.329589 |
| N9 | N10 | 1.272770 |
| C11 | C12 | 1.522881 |
| C11 | C14 | 1.522930 |
| C11 | C13 | 1.522133 |
| C12 | H32 | 1.091625 |
| C12 | H33 | 1.090741 |
| C12 | H31 | 1.088070 |
| C13 | H35 | 1.091550 |
| C13 | H36 | 1.090734 |
| C13 | H34 | 1.088283 |
| C14 | H38 | 1.091643 |
| C14 | H37 | 1.089876 |
| C14 | H39 | 1.091337 |
| C16 | C21 | 1.394530 |
| C17 | C20 | 1.509784 |
| C17 | C23 | 1.387895 |
| C18 | C22 | 1.475512 |
| C18 | C19 | 1.472473 |
| C19 | C26 | 1.394828 |
| C19 | C25 | 1.396873 |
| C20 | H42 | 1.094816 |
| C20 | H41 | 1.091880 |
| C21 | H43 | 1.077531 |
| C21 | C24 | 1.386436 |
| C23 | C24 | 1.386516 |
| C23 | H44 | 1.082157 |
| C24 | H45 | 1.082497 |
| C25 | C27 | 1.383875 |
| C25 | H46 | 1.081985 |
| C26 | H47 | 1.081814 |
| C26 | C28 | 1.386601 |
| C27 | H48 | 1.082248 |
| C27 | C29 | 1.389400 |
| C28 | H49 | 1.082182 |
| C28 | C29 | 1.386582 |
| C29 | H50 | 1.082236 |
| C30 | H51 | 1.085519 |
| C30 | H52 | 1.087286 |
| C30 | H53 | 1.087118 |
Solvation input
| CPCM Dielectric | -0.03706768Eh |
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 | -1384.99615521 | Eh |
| Nuclear Repulsion | 3002.48469587 | Eh |
| Electronic Energy | -4387.48085108 | Eh |
| One Electron Energy | -7856.49846616 | Eh |
| Two Electron Energy | 3469.01761508 | Eh |
| Potential Energy | -2764.24571494 | Eh |
| Kinetic Energy | 1379.24955972 | Eh |
| Virial Ratio | 2.00416647 | |
| Dispersion correction | -0.028503103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.41677 | 17.14813 | 2.73136 |
| y | 13.69755 | -13.42678 | 0.27077 |
| z | -7.96144 | 7.37720 | -0.58424 |
| μ [Debye] | 7.13288 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99615521 | Eh |
| Final Single Point Energy | -1385.02465832 | |
| CPCM Dielectric | -0.03706768 | Eh |
| Nuclear Repulsion | 3002.48469587 | Eh |
| Dispersion correction | -0.028503103 | Eh |
Report data
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