GENERAL INFO
| Title: | picarbutrazox_Z_CONF395_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400895 |
| 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 | 1.458917 |
| O1 | C15 | 1.324861 |
| O2 | C20 | 1.429479 |
| O2 | N7 | 1.348781 |
| O3 | C15 | 1.209904 |
| N4 | C15 | 1.364532 |
| N4 | C16 | 1.388080 |
| N4 | H40 | 1.011482 |
| N5 | C16 | 1.325996 |
| N5 | C17 | 1.327377 |
| N6 | C22 | 1.336463 |
| N6 | N9 | 1.321111 |
| N6 | C30 | 1.445932 |
| N7 | C18 | 1.273721 |
| N8 | C22 | 1.311739 |
| N8 | N10 | 1.328040 |
| N9 | N10 | 1.275887 |
| C11 | C14 | 1.521841 |
| C11 | C12 | 1.522089 |
| C11 | C13 | 1.522225 |
| C12 | H31 | 1.091552 |
| C12 | H32 | 1.088103 |
| C12 | H33 | 1.090775 |
| C13 | H34 | 1.091388 |
| C13 | H36 | 1.089791 |
| C13 | H35 | 1.091372 |
| C14 | H37 | 1.090803 |
| C14 | H38 | 1.088225 |
| C14 | H39 | 1.091532 |
| C16 | C21 | 1.397341 |
| C17 | C23 | 1.385890 |
| C17 | C20 | 1.502405 |
| C18 | C22 | 1.471199 |
| C18 | C19 | 1.472622 |
| C19 | C25 | 1.393712 |
| C19 | C26 | 1.397871 |
| C20 | H42 | 1.091847 |
| C20 | H41 | 1.089456 |
| C21 | C24 | 1.382430 |
| C21 | H43 | 1.077082 |
| C23 | H44 | 1.081750 |
| C23 | C24 | 1.387209 |
| C24 | H45 | 1.082235 |
| C25 | H46 | 1.082285 |
| C25 | C27 | 1.387828 |
| C26 | C28 | 1.383293 |
| C26 | H47 | 1.082281 |
| C27 | H48 | 1.082175 |
| C27 | C29 | 1.386162 |
| C28 | C29 | 1.390145 |
| C28 | H49 | 1.082341 |
| C29 | H50 | 1.082331 |
| C30 | H52 | 1.087144 |
| C30 | H51 | 1.086130 |
| C30 | H53 | 1.086184 |
Solvation input
| CPCM Dielectric | -0.04260885Eh |
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 | -1384.99914788 | Eh |
| Nuclear Repulsion | 2833.21065935 | Eh |
| Electronic Energy | -4218.20980723 | Eh |
| One Electron Energy | -7516.34822374 | Eh |
| Two Electron Energy | 3298.13841652 | Eh |
| Potential Energy | -2764.22578706 | Eh |
| Kinetic Energy | 1379.22663919 | Eh |
| Virial Ratio | 2.00418532 | |
| Dispersion correction | -0.025503163 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.30258 | 31.59437 | -1.70821 |
| y | 14.49818 | -14.18867 | 0.30951 |
| z | -2.22037 | -0.54468 | -2.76505 |
| μ [Debye] | 8.29859 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99914788 | Eh |
| Final Single Point Energy | -1385.02465104 | |
| CPCM Dielectric | -0.04260885 | Eh |
| Nuclear Repulsion | 2833.21065935 | Eh |
| Dispersion correction | -0.025503163 | Eh |
Report data
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