GENERAL INFO
| Title: | picarbutrazox_Z_CONF124_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400991 |
| 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 | 1.459713 |
| O1 | C15 | 1.324264 |
| O2 | C20 | 1.413487 |
| O2 | N7 | 1.351851 |
| O3 | C15 | 1.209655 |
| N4 | C15 | 1.365453 |
| N4 | C16 | 1.387994 |
| N4 | H40 | 1.011397 |
| N5 | C16 | 1.326702 |
| N5 | C17 | 1.324898 |
| N6 | C30 | 1.446976 |
| N6 | C22 | 1.334905 |
| N6 | N9 | 1.321637 |
| N7 | C18 | 1.273109 |
| N8 | C22 | 1.310670 |
| N8 | N10 | 1.329989 |
| N9 | N10 | 1.274387 |
| C11 | C14 | 1.522297 |
| C11 | C12 | 1.522109 |
| C11 | C13 | 1.521809 |
| C12 | H32 | 1.091392 |
| C12 | H33 | 1.087982 |
| C12 | H31 | 1.090749 |
| C13 | H34 | 1.091335 |
| C13 | H36 | 1.089785 |
| C13 | H35 | 1.091346 |
| C14 | H38 | 1.090698 |
| C14 | H37 | 1.091458 |
| C14 | H39 | 1.087806 |
| C16 | C21 | 1.396812 |
| C17 | C20 | 1.505600 |
| C17 | C23 | 1.385255 |
| C18 | C22 | 1.475339 |
| C18 | C19 | 1.472985 |
| C19 | C25 | 1.393856 |
| C19 | C26 | 1.398384 |
| C20 | H41 | 1.093453 |
| C20 | H42 | 1.092155 |
| C21 | C24 | 1.382083 |
| C21 | H43 | 1.076582 |
| C23 | H44 | 1.081759 |
| C23 | C24 | 1.386538 |
| C24 | H45 | 1.082314 |
| C25 | C27 | 1.387929 |
| C25 | H46 | 1.081750 |
| C26 | H47 | 1.081817 |
| C26 | C28 | 1.382721 |
| C27 | C29 | 1.385843 |
| C27 | H48 | 1.082120 |
| C28 | C29 | 1.390246 |
| C28 | H49 | 1.082258 |
| C29 | H50 | 1.082256 |
| C30 | H53 | 1.086994 |
| C30 | H52 | 1.085534 |
| C30 | H51 | 1.087962 |
Solvation input
| CPCM Dielectric | -0.04008726Eh |
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 | -1384.99970987 | Eh |
| Nuclear Repulsion | 2871.44604894 | Eh |
| Electronic Energy | -4256.44575882 | Eh |
| One Electron Energy | -7591.91640852 | Eh |
| Two Electron Energy | 3335.47064970 | Eh |
| Potential Energy | -2764.23590765 | Eh |
| Kinetic Energy | 1379.23619777 | Eh |
| Virial Ratio | 2.00417877 | |
| Dispersion correction | -0.026187392 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.16202 | 28.96954 | -2.19249 |
| y | 11.47707 | -11.26976 | 0.20732 |
| z | 14.16059 | -11.97294 | 2.18765 |
| μ [Debye] | 7.89014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99970987 | Eh |
| Final Single Point Energy | -1385.02589727 | |
| CPCM Dielectric | -0.04008726 | Eh |
| Nuclear Repulsion | 2871.44604894 | Eh |
| Dispersion correction | -0.026187392 | Eh |
Report data
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