GENERAL INFO
| Title: | picarbutrazox_E_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401267 |
| 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 | 1.459335 |
| O1 | C15 | 1.324217 |
| O2 | C20 | 1.428129 |
| O2 | N7 | 1.344838 |
| O3 | C15 | 1.209741 |
| N4 | H40 | 1.011664 |
| N4 | C16 | 1.388048 |
| N4 | C15 | 1.365488 |
| N5 | C17 | 1.327910 |
| N5 | C16 | 1.325774 |
| N6 | C30 | 1.447901 |
| N6 | N9 | 1.323029 |
| N6 | C22 | 1.341423 |
| N7 | C18 | 1.274852 |
| N8 | C22 | 1.314393 |
| N8 | N10 | 1.325119 |
| N9 | N10 | 1.275054 |
| C11 | C13 | 1.522137 |
| C11 | C14 | 1.522232 |
| C11 | C12 | 1.522068 |
| C12 | H31 | 1.088245 |
| C12 | H32 | 1.090933 |
| C12 | H33 | 1.091526 |
| C13 | H35 | 1.089930 |
| C13 | H36 | 1.091392 |
| C13 | H34 | 1.091429 |
| C14 | H37 | 1.091555 |
| C14 | H39 | 1.088116 |
| C14 | H38 | 1.090862 |
| C16 | C21 | 1.397388 |
| C17 | C23 | 1.385470 |
| C17 | C20 | 1.502734 |
| C18 | C19 | 1.479854 |
| C18 | C22 | 1.459587 |
| C19 | C25 | 1.392694 |
| C19 | C26 | 1.392713 |
| C20 | H41 | 1.091919 |
| C20 | H42 | 1.089582 |
| C21 | H43 | 1.077088 |
| C21 | C24 | 1.381680 |
| C23 | H44 | 1.081594 |
| C23 | C24 | 1.387315 |
| C24 | H45 | 1.082206 |
| C25 | C27 | 1.386541 |
| C25 | H46 | 1.082533 |
| C26 | C28 | 1.386781 |
| C26 | H47 | 1.082337 |
| C27 | C29 | 1.388071 |
| C27 | H48 | 1.082190 |
| C28 | H49 | 1.082259 |
| C28 | C29 | 1.388111 |
| C29 | H50 | 1.082443 |
| C30 | H52 | 1.087313 |
| C30 | H51 | 1.086367 |
| C30 | H53 | 1.085886 |
Solvation input
| CPCM Dielectric | -0.04133098Eh |
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 | -1384.99975961 | Eh |
| Nuclear Repulsion | 2850.51671007 | Eh |
| Electronic Energy | -4235.51646968 | Eh |
| One Electron Energy | -7550.64654895 | Eh |
| Two Electron Energy | 3315.13007927 | Eh |
| Potential Energy | -2764.22931014 | Eh |
| Kinetic Energy | 1379.22955053 | Eh |
| Virial Ratio | 2.00418365 | |
| Dispersion correction | -0.025643221 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.52383 | 25.66783 | 0.14400 |
| y | 10.84068 | -9.62756 | 1.21311 |
| z | -10.17001 | 7.45458 | -2.71543 |
| μ [Debye] | 7.56839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99975961 | Eh |
| Final Single Point Energy | -1385.02540283 | |
| CPCM Dielectric | -0.04133098 | Eh |
| Nuclear Repulsion | 2850.51671007 | Eh |
| Dispersion correction | -0.025643221 | Eh |
Report data
This HTML file
