GENERAL INFO
| Title: | picarbutrazox_E_CONF143_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401403 |
| 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 | 1.324306 |
| O1 | C11 | 1.458948 |
| O2 | N7 | 1.346435 |
| O2 | C20 | 1.420990 |
| O3 | C15 | 1.209954 |
| N4 | H40 | 1.011338 |
| N4 | C15 | 1.364820 |
| N4 | C16 | 1.387009 |
| N5 | C16 | 1.328608 |
| N5 | C17 | 1.324362 |
| N6 | N9 | 1.323159 |
| N6 | C22 | 1.341818 |
| N6 | C30 | 1.447942 |
| N7 | C18 | 1.273677 |
| N8 | C22 | 1.313900 |
| N8 | N10 | 1.325596 |
| N9 | N10 | 1.274706 |
| C11 | C12 | 1.521816 |
| C11 | C13 | 1.521925 |
| C11 | C14 | 1.522286 |
| C12 | H31 | 1.090641 |
| C12 | H32 | 1.087979 |
| C12 | H33 | 1.091389 |
| C13 | H36 | 1.088165 |
| C13 | H35 | 1.090693 |
| C13 | H34 | 1.091384 |
| C14 | H38 | 1.091420 |
| C14 | H39 | 1.089744 |
| C14 | H37 | 1.091454 |
| C16 | C21 | 1.394887 |
| C17 | C20 | 1.504856 |
| C17 | C23 | 1.387520 |
| C18 | C19 | 1.480319 |
| C18 | C22 | 1.459056 |
| C19 | C26 | 1.392515 |
| C19 | C25 | 1.392666 |
| C20 | H42 | 1.091698 |
| C20 | H41 | 1.092948 |
| C21 | H43 | 1.077137 |
| C21 | C24 | 1.384169 |
| C23 | H44 | 1.081687 |
| C23 | C24 | 1.385347 |
| C24 | H45 | 1.082451 |
| C25 | C27 | 1.386727 |
| C25 | H46 | 1.083112 |
| C26 | C28 | 1.386825 |
| C26 | H47 | 1.082656 |
| C27 | H48 | 1.082476 |
| C27 | C29 | 1.388644 |
| C28 | H49 | 1.082705 |
| C28 | C29 | 1.388344 |
| C29 | H50 | 1.082430 |
| C30 | H53 | 1.086011 |
| C30 | H51 | 1.085585 |
| C30 | H52 | 1.087146 |
Solvation input
| CPCM Dielectric | -0.03977152Eh |
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 | -1385.00075641 | Eh |
| Nuclear Repulsion | 2782.03903024 | Eh |
| Electronic Energy | -4167.03978665 | Eh |
| One Electron Energy | -7413.31076511 | Eh |
| Two Electron Energy | 3246.27097846 | Eh |
| Potential Energy | -2764.22918427 | Eh |
| Kinetic Energy | 1379.22842785 | Eh |
| Virial Ratio | 2.00418519 | |
| Dispersion correction | -0.025689869 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.10799 | 28.58967 | -0.51832 |
| y | 9.32890 | -8.44314 | 0.88576 |
| z | -21.88415 | 18.71139 | -3.17276 |
| μ [Debye] | 8.47591 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00075641 | Eh |
| Final Single Point Energy | -1385.02644628 | |
| CPCM Dielectric | -0.03977152 | Eh |
| Nuclear Repulsion | 2782.03903024 | Eh |
| Dispersion correction | -0.025689869 | Eh |
Report data
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