GENERAL INFO
| Title: | picarbutrazox_Z_CONF102_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401007 |
| 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 | 1.459607 |
| O1 | C15 | 1.324318 |
| O2 | N7 | 1.349455 |
| O2 | C20 | 1.428272 |
| O3 | C15 | 1.209845 |
| N4 | C16 | 1.387758 |
| N4 | H40 | 1.011366 |
| N4 | C15 | 1.365728 |
| N5 | C17 | 1.328262 |
| N5 | C16 | 1.327224 |
| N6 | C22 | 1.336497 |
| N6 | C30 | 1.446601 |
| N6 | N9 | 1.321387 |
| N7 | C18 | 1.274782 |
| N8 | C22 | 1.311540 |
| N8 | N10 | 1.328913 |
| N9 | N10 | 1.274387 |
| C11 | C14 | 1.522002 |
| C11 | C13 | 1.522313 |
| C11 | C12 | 1.522341 |
| C12 | H31 | 1.091346 |
| C12 | H32 | 1.090796 |
| C12 | H33 | 1.088249 |
| C13 | H36 | 1.090751 |
| C13 | H34 | 1.088034 |
| C13 | H35 | 1.091462 |
| C14 | H37 | 1.089794 |
| C14 | H39 | 1.091432 |
| C14 | H38 | 1.091414 |
| C16 | C21 | 1.397004 |
| C17 | C23 | 1.386477 |
| C17 | C20 | 1.503155 |
| C18 | C22 | 1.473932 |
| C18 | C19 | 1.475639 |
| C19 | C26 | 1.399170 |
| C19 | C25 | 1.394504 |
| C20 | H42 | 1.089017 |
| C20 | H41 | 1.092213 |
| C21 | C24 | 1.381794 |
| C21 | H43 | 1.076866 |
| C23 | H44 | 1.080947 |
| C23 | C24 | 1.386876 |
| C24 | H45 | 1.082339 |
| C25 | C27 | 1.388407 |
| C25 | H46 | 1.081169 |
| C26 | C28 | 1.382482 |
| C26 | H47 | 1.081568 |
| C27 | C29 | 1.385504 |
| C27 | H48 | 1.082230 |
| C28 | H49 | 1.082365 |
| C28 | C29 | 1.390156 |
| C29 | H50 | 1.082346 |
| C30 | H52 | 1.086238 |
| C30 | H53 | 1.086205 |
| C30 | H51 | 1.087259 |
Solvation input
| CPCM Dielectric | -0.03786166Eh |
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 | -1384.99882854 | Eh |
| Nuclear Repulsion | 2794.44538242 | Eh |
| Electronic Energy | -4179.44421096 | Eh |
| One Electron Energy | -7437.66646877 | Eh |
| Two Electron Energy | 3258.22225780 | Eh |
| Potential Energy | -2764.21234409 | Eh |
| Kinetic Energy | 1379.21351555 | Eh |
| Virial Ratio | 2.00419465 | |
| Dispersion correction | -0.026243605 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.83456 | 33.99451 | -1.84005 |
| y | -0.33797 | -0.26903 | -0.60700 |
| z | 13.92076 | -11.34040 | 2.58037 |
| μ [Debye] | 8.20199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99882854 | Eh |
| Final Single Point Energy | -1385.02507214 | |
| CPCM Dielectric | -0.03786166 | Eh |
| Nuclear Repulsion | 2794.44538242 | Eh |
| Dispersion correction | -0.026243605 | Eh |
Report data
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