GENERAL INFO
| Title: | picarbutrazox_Z_CONF229_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400952 |
| 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 | C15 | 1.324541 |
| O1 | C11 | 1.458026 |
| O2 | N7 | 1.353733 |
| O2 | C20 | 1.419530 |
| O3 | C15 | 1.210012 |
| N4 | C15 | 1.364314 |
| N4 | H40 | 1.011266 |
| N4 | C16 | 1.387108 |
| N5 | C17 | 1.323929 |
| N5 | C16 | 1.328341 |
| N6 | C22 | 1.335749 |
| N6 | N9 | 1.320833 |
| N6 | C30 | 1.445936 |
| N7 | C18 | 1.273910 |
| N8 | N10 | 1.328497 |
| N8 | C22 | 1.311275 |
| N9 | N10 | 1.275647 |
| C11 | C12 | 1.522373 |
| C11 | C14 | 1.522339 |
| C11 | C13 | 1.522000 |
| C12 | H32 | 1.090786 |
| C12 | H31 | 1.091475 |
| C12 | H33 | 1.088289 |
| C13 | H35 | 1.091450 |
| C13 | H34 | 1.088098 |
| C13 | H36 | 1.090870 |
| C14 | H38 | 1.091435 |
| C14 | H39 | 1.089732 |
| C14 | H37 | 1.091286 |
| C16 | C21 | 1.394996 |
| C17 | C23 | 1.387721 |
| C17 | C20 | 1.504351 |
| C18 | C19 | 1.471890 |
| C18 | C22 | 1.472004 |
| C19 | C26 | 1.393844 |
| C19 | C25 | 1.398291 |
| C20 | H41 | 1.091590 |
| C20 | H42 | 1.092699 |
| C21 | C24 | 1.383998 |
| C21 | H43 | 1.076908 |
| C23 | H44 | 1.081679 |
| C23 | C24 | 1.384980 |
| C24 | H45 | 1.082359 |
| C25 | H46 | 1.081786 |
| C25 | C27 | 1.382681 |
| C26 | C28 | 1.387959 |
| C26 | H47 | 1.081973 |
| C27 | C29 | 1.390391 |
| C27 | H48 | 1.082221 |
| C28 | C29 | 1.385729 |
| C28 | H49 | 1.082084 |
| C29 | H50 | 1.082365 |
| C30 | H51 | 1.085925 |
| C30 | H52 | 1.085610 |
| C30 | H53 | 1.086861 |
Solvation input
| CPCM Dielectric | -0.04030760Eh |
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 | -1385.00055938 | Eh |
| Nuclear Repulsion | 2775.65972403 | Eh |
| Electronic Energy | -4160.66028341 | Eh |
| One Electron Energy | -7401.04174932 | Eh |
| Two Electron Energy | 3240.38146592 | Eh |
| Potential Energy | -2764.23981480 | Eh |
| Kinetic Energy | 1379.23925542 | Eh |
| Virial Ratio | 2.00417716 | |
| Dispersion correction | -0.025119802 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.22820 | 35.44415 | -1.78405 |
| y | 15.62230 | -13.87912 | 1.74318 |
| z | 1.84005 | -4.10321 | -2.26315 |
| μ [Debye] | 8.56076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00055938 | Eh |
| Final Single Point Energy | -1385.02567918 | |
| CPCM Dielectric | -0.0403076 | Eh |
| Nuclear Repulsion | 2775.65972403 | Eh |
| Dispersion correction | -0.025119802 | Eh |
Report data
This HTML file
