GENERAL INFO
| Title: | picarbutrazox_Z_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400876 |
| 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 | 1.459427 |
| O1 | C15 | 1.324184 |
| O2 | N7 | 1.350545 |
| O2 | C20 | 1.424543 |
| O3 | C15 | 1.209814 |
| N4 | C16 | 1.387262 |
| N4 | H40 | 1.011466 |
| N4 | C15 | 1.365491 |
| N5 | C16 | 1.324547 |
| N5 | C17 | 1.328467 |
| N6 | C30 | 1.446106 |
| N6 | N9 | 1.321235 |
| N6 | C22 | 1.335685 |
| N7 | C18 | 1.273860 |
| N8 | C22 | 1.310851 |
| N8 | N10 | 1.329821 |
| N9 | N10 | 1.274569 |
| C11 | C13 | 1.521769 |
| C11 | C14 | 1.522349 |
| C11 | C12 | 1.522231 |
| C12 | H31 | 1.090798 |
| C12 | H32 | 1.088061 |
| C12 | H33 | 1.091492 |
| C13 | H35 | 1.091389 |
| C13 | H34 | 1.088065 |
| C13 | H36 | 1.090832 |
| C14 | H38 | 1.091341 |
| C14 | H39 | 1.089791 |
| C14 | H37 | 1.091398 |
| C16 | C21 | 1.398952 |
| C17 | C23 | 1.383508 |
| C17 | C20 | 1.501851 |
| C18 | C19 | 1.473806 |
| C18 | C22 | 1.474084 |
| C19 | C25 | 1.394244 |
| C19 | C26 | 1.398397 |
| C20 | H42 | 1.090200 |
| C20 | H41 | 1.092191 |
| C21 | C24 | 1.380700 |
| C21 | H43 | 1.076903 |
| C23 | H44 | 1.081412 |
| C23 | C24 | 1.388785 |
| C24 | H45 | 1.082284 |
| C25 | H46 | 1.081638 |
| C25 | C27 | 1.388008 |
| C26 | H47 | 1.081889 |
| C26 | C28 | 1.382991 |
| C27 | H48 | 1.082155 |
| C27 | C29 | 1.385706 |
| C28 | H49 | 1.082305 |
| C28 | C29 | 1.390160 |
| C29 | H50 | 1.082312 |
| C30 | H51 | 1.086116 |
| C30 | H52 | 1.085830 |
| C30 | H53 | 1.086921 |
Solvation input
| CPCM Dielectric | -0.03873510Eh |
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 | -1385.00017813 | Eh |
| Nuclear Repulsion | 2835.14025383 | Eh |
| Electronic Energy | -4220.14043196 | Eh |
| One Electron Energy | -7519.23852443 | Eh |
| Two Electron Energy | 3299.09809247 | Eh |
| Potential Energy | -2764.23357306 | Eh |
| Kinetic Energy | 1379.23339493 | Eh |
| Virial Ratio | 2.00418115 | |
| Dispersion correction | -0.026337030 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.15451 | 31.32048 | -1.83402 |
| y | 5.14389 | -5.44011 | -0.29622 |
| z | 13.70608 | -11.17260 | 2.53349 |
| μ [Debye] | 7.98543 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00017813 | Eh |
| Final Single Point Energy | -1385.02651516 | |
| CPCM Dielectric | -0.0387351 | Eh |
| Nuclear Repulsion | 2835.14025383 | Eh |
| Dispersion correction | -0.026337030 | Eh |
Report data
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