GENERAL INFO
| Title: | picarbutrazox_Z_CONF372_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400904 |
| 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 | 1.458712 |
| O1 | C15 | 1.325208 |
| O2 | C20 | 1.413670 |
| O2 | N7 | 1.353077 |
| O3 | C15 | 1.209871 |
| N4 | H40 | 1.011284 |
| N4 | C15 | 1.364653 |
| N4 | C16 | 1.387747 |
| N5 | C17 | 1.326298 |
| N5 | C16 | 1.326320 |
| N6 | N9 | 1.321841 |
| N6 | C22 | 1.335487 |
| N6 | C30 | 1.446288 |
| N7 | C18 | 1.273535 |
| N8 | N10 | 1.328282 |
| N8 | C22 | 1.311033 |
| N9 | N10 | 1.275446 |
| C11 | C14 | 1.522216 |
| C11 | C12 | 1.522500 |
| C11 | C13 | 1.522227 |
| C12 | H33 | 1.091372 |
| C12 | H31 | 1.089813 |
| C12 | H32 | 1.091371 |
| C13 | H34 | 1.090439 |
| C13 | H35 | 1.091283 |
| C13 | H36 | 1.087984 |
| C14 | H39 | 1.087869 |
| C14 | H37 | 1.090431 |
| C14 | H38 | 1.091314 |
| C16 | C21 | 1.396163 |
| C17 | C23 | 1.386464 |
| C17 | C20 | 1.505131 |
| C18 | C19 | 1.471265 |
| C18 | C22 | 1.472623 |
| C19 | C25 | 1.396430 |
| C19 | C26 | 1.394789 |
| C20 | H41 | 1.092466 |
| C20 | H42 | 1.093201 |
| C21 | C24 | 1.382193 |
| C21 | H43 | 1.076764 |
| C23 | C24 | 1.386975 |
| C23 | H44 | 1.081352 |
| C24 | H45 | 1.082392 |
| C25 | H46 | 1.082179 |
| C25 | C27 | 1.384148 |
| C26 | C28 | 1.386907 |
| C26 | H47 | 1.083321 |
| C27 | C29 | 1.389631 |
| C27 | H48 | 1.082234 |
| C28 | C29 | 1.386996 |
| C28 | H49 | 1.082157 |
| C29 | H50 | 1.082263 |
| C30 | H53 | 1.087945 |
| C30 | H52 | 1.086397 |
| C30 | H51 | 1.085513 |
Solvation input
| CPCM Dielectric | -0.03992665Eh |
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 | -1385.00007300 | Eh |
| Nuclear Repulsion | 2732.18320797 | Eh |
| Electronic Energy | -4117.18328097 | Eh |
| One Electron Energy | -7314.42644401 | Eh |
| Two Electron Energy | 3197.24316304 | Eh |
| Potential Energy | -2764.22230817 | Eh |
| Kinetic Energy | 1379.22223516 | Eh |
| Virial Ratio | 2.00418920 | |
| Dispersion correction | -0.025002612 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.73362 | 34.20023 | 0.46661 |
| y | 14.78853 | -12.11105 | 2.67748 |
| z | 0.10373 | -2.02367 | -1.91994 |
| μ [Debye] | 8.45804 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.000073 | Eh |
| Final Single Point Energy | -1385.02507561 | |
| CPCM Dielectric | -0.03992665 | Eh |
| Nuclear Repulsion | 2732.18320797 | Eh |
| Dispersion correction | -0.025002612 | Eh |
Report data
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