GENERAL INFO
| Title: | picarbutrazox_Z_CONF122_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400993 |
| 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 | 1.459818 |
| O1 | C15 | 1.324320 |
| O2 | C20 | 1.414825 |
| O2 | N7 | 1.351702 |
| O3 | C15 | 1.209656 |
| N4 | C15 | 1.365381 |
| N4 | C16 | 1.387853 |
| N4 | H40 | 1.011401 |
| N5 | C16 | 1.326120 |
| N5 | C17 | 1.325448 |
| N6 | C30 | 1.447035 |
| N6 | C22 | 1.335038 |
| N6 | N9 | 1.321600 |
| N7 | C18 | 1.273102 |
| N8 | C22 | 1.310866 |
| N8 | N10 | 1.330091 |
| N9 | N10 | 1.274563 |
| C11 | C14 | 1.522421 |
| C11 | C12 | 1.522177 |
| C11 | C13 | 1.521783 |
| C12 | H32 | 1.091377 |
| C12 | H33 | 1.088256 |
| C12 | H31 | 1.090786 |
| C13 | H34 | 1.091330 |
| C13 | H36 | 1.089809 |
| C13 | H35 | 1.091383 |
| C14 | H37 | 1.090785 |
| C14 | H39 | 1.091494 |
| C14 | H38 | 1.087804 |
| C16 | C21 | 1.397282 |
| C17 | C20 | 1.505282 |
| C17 | C23 | 1.384743 |
| C18 | C22 | 1.475458 |
| C18 | C19 | 1.472986 |
| C19 | C25 | 1.394008 |
| C19 | C26 | 1.398425 |
| C20 | H41 | 1.093331 |
| C20 | H42 | 1.092025 |
| C21 | C24 | 1.381788 |
| C21 | H43 | 1.076574 |
| C23 | H44 | 1.081692 |
| C23 | C24 | 1.387042 |
| C24 | H45 | 1.082331 |
| C25 | C27 | 1.387958 |
| C25 | H46 | 1.081712 |
| C26 | C28 | 1.382922 |
| C26 | H47 | 1.081886 |
| C27 | C29 | 1.385803 |
| C27 | H48 | 1.082163 |
| C28 | C29 | 1.390327 |
| C28 | H49 | 1.082289 |
| C29 | H50 | 1.082359 |
| C30 | H51 | 1.087997 |
| C30 | H52 | 1.085580 |
| C30 | H53 | 1.087140 |
Solvation input
| CPCM Dielectric | -0.04004458Eh |
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 | -1384.99979447 | Eh |
| Nuclear Repulsion | 2870.28246549 | Eh |
| Electronic Energy | -4255.28225997 | Eh |
| One Electron Energy | -7589.58262087 | Eh |
| Two Electron Energy | 3334.30036090 | Eh |
| Potential Energy | -2764.23143067 | Eh |
| Kinetic Energy | 1379.23163620 | Eh |
| Virial Ratio | 2.00418215 | |
| Dispersion correction | -0.026229472 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.17466 | 29.02485 | -2.14980 |
| y | 11.19197 | -10.98045 | 0.21153 |
| z | 14.17123 | -11.93214 | 2.23909 |
| μ [Debye] | 7.90819 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99979447 | Eh |
| Final Single Point Energy | -1385.02602395 | |
| CPCM Dielectric | -0.04004458 | Eh |
| Nuclear Repulsion | 2870.28246549 | Eh |
| Dispersion correction | -0.026229472 | Eh |
Report data
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