GENERAL INFO
| Title: | picarbutrazox_Z_CONF261_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400938 |
| 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 | 1.458555 |
| O1 | C15 | 1.324262 |
| O2 | N7 | 1.351099 |
| O2 | C20 | 1.422941 |
| O3 | C15 | 1.210038 |
| N4 | C16 | 1.386880 |
| N4 | H40 | 1.011395 |
| N4 | C15 | 1.364610 |
| N5 | C16 | 1.328366 |
| N5 | C17 | 1.324409 |
| N6 | N9 | 1.321729 |
| N6 | C30 | 1.445469 |
| N6 | C22 | 1.336156 |
| N7 | C18 | 1.273674 |
| N8 | N10 | 1.329158 |
| N8 | C22 | 1.311449 |
| N9 | N10 | 1.274157 |
| C11 | C14 | 1.522122 |
| C11 | C12 | 1.521953 |
| C11 | C13 | 1.522093 |
| C12 | H33 | 1.091470 |
| C12 | H32 | 1.088195 |
| C12 | H31 | 1.090827 |
| C13 | H35 | 1.087987 |
| C13 | H34 | 1.090904 |
| C13 | H36 | 1.091439 |
| C14 | H38 | 1.091416 |
| C14 | H37 | 1.089786 |
| C14 | H39 | 1.091340 |
| C16 | C21 | 1.395121 |
| C17 | C23 | 1.387571 |
| C17 | C20 | 1.504251 |
| C18 | C19 | 1.474860 |
| C18 | C22 | 1.474282 |
| C19 | C25 | 1.398594 |
| C19 | C26 | 1.394050 |
| C20 | H41 | 1.092476 |
| C20 | H42 | 1.091049 |
| C21 | H43 | 1.076998 |
| C21 | C24 | 1.383802 |
| C23 | H44 | 1.081718 |
| C23 | C24 | 1.385171 |
| C24 | H45 | 1.082334 |
| C25 | H46 | 1.081826 |
| C25 | C27 | 1.382988 |
| C26 | H47 | 1.081399 |
| C26 | C28 | 1.387878 |
| C27 | H48 | 1.082266 |
| C27 | C29 | 1.389848 |
| C28 | H49 | 1.082081 |
| C28 | C29 | 1.385850 |
| C29 | H50 | 1.082168 |
| C30 | H51 | 1.085622 |
| C30 | H53 | 1.085640 |
| C30 | H52 | 1.086653 |
Solvation input
| CPCM Dielectric | -0.04090895Eh |
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 | -1384.99901276 | Eh |
| Nuclear Repulsion | 2787.95414791 | Eh |
| Electronic Energy | -4172.95316067 | Eh |
| One Electron Energy | -7425.03600937 | Eh |
| Two Electron Energy | 3252.08284870 | Eh |
| Potential Energy | -2764.23291358 | Eh |
| Kinetic Energy | 1379.23390082 | Eh |
| Virial Ratio | 2.00417994 | |
| Dispersion correction | -0.025645220 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.91001 | 36.95161 | -2.95840 |
| y | 13.69757 | -13.18521 | 0.51236 |
| z | 3.44870 | -4.36029 | -0.91160 |
| μ [Debye] | 7.97560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99901276 | Eh |
| Final Single Point Energy | -1385.02465798 | |
| CPCM Dielectric | -0.04090895 | Eh |
| Nuclear Repulsion | 2787.95414791 | Eh |
| Dispersion correction | -0.025645220 | Eh |
Report data
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