GENERAL INFO
| Title: | picarbutrazox_E_CONF436_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401299 |
| 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 | 1.458273 |
| O1 | C15 | 1.323826 |
| O2 | N7 | 1.344503 |
| O2 | C20 | 1.427890 |
| O3 | C15 | 1.209817 |
| N4 | H40 | 1.011389 |
| N4 | C16 | 1.387038 |
| N4 | C15 | 1.365062 |
| N5 | C17 | 1.327960 |
| N5 | C16 | 1.326586 |
| N6 | C22 | 1.341659 |
| N6 | C30 | 1.447459 |
| N6 | N9 | 1.323308 |
| N7 | C18 | 1.275358 |
| N8 | C22 | 1.314555 |
| N8 | N10 | 1.325075 |
| N9 | N10 | 1.274807 |
| C11 | C12 | 1.522460 |
| C11 | C13 | 1.521811 |
| C11 | C14 | 1.522350 |
| C12 | H33 | 1.091011 |
| C12 | H32 | 1.091582 |
| C12 | H31 | 1.088407 |
| C13 | H35 | 1.088306 |
| C13 | H34 | 1.090981 |
| C13 | H36 | 1.091462 |
| C14 | H39 | 1.091330 |
| C14 | H38 | 1.089753 |
| C14 | H37 | 1.091229 |
| C16 | C21 | 1.397501 |
| C17 | C23 | 1.385895 |
| C17 | C20 | 1.502213 |
| C18 | C22 | 1.460547 |
| C18 | C19 | 1.479589 |
| C19 | C25 | 1.393570 |
| C19 | C26 | 1.392660 |
| C20 | H41 | 1.089133 |
| C20 | H42 | 1.092401 |
| C21 | H43 | 1.077168 |
| C21 | C24 | 1.381986 |
| C23 | H44 | 1.080739 |
| C23 | C24 | 1.387013 |
| C24 | H45 | 1.082297 |
| C25 | C27 | 1.386203 |
| C25 | H46 | 1.082056 |
| C26 | H47 | 1.082149 |
| C26 | C28 | 1.386368 |
| C27 | C29 | 1.388209 |
| C27 | H48 | 1.082040 |
| C28 | C29 | 1.387669 |
| C28 | H49 | 1.082108 |
| C29 | H50 | 1.082404 |
| C30 | H51 | 1.085818 |
| C30 | H53 | 1.086253 |
| C30 | H52 | 1.085946 |
Solvation input
| CPCM Dielectric | -0.04193105Eh |
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 | -1384.99971781 | Eh |
| Nuclear Repulsion | 2762.55490799 | Eh |
| Electronic Energy | -4147.55462580 | Eh |
| One Electron Energy | -7374.64445947 | Eh |
| Two Electron Energy | 3227.08983367 | Eh |
| Potential Energy | -2764.23522389 | Eh |
| Kinetic Energy | 1379.23550608 | Eh |
| Virial Ratio | 2.00417928 | |
| Dispersion correction | -0.024882391 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.60442 | 34.42377 | -3.18065 |
| y | 15.06680 | -16.26702 | -1.20022 |
| z | -2.83438 | 2.56764 | -0.26674 |
| μ [Debye] | 8.66757 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99971781 | Eh |
| Final Single Point Energy | -1385.0246002 | |
| CPCM Dielectric | -0.04193105 | Eh |
| Nuclear Repulsion | 2762.55490799 | Eh |
| Dispersion correction | -0.024882391 | Eh |
Report data
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