GENERAL INFO
| Title: | picarbutrazox_E_CONF196_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401390 |
| 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 | 1.324241 |
| O1 | C11 | 1.458589 |
| O2 | C20 | 1.416464 |
| O2 | N7 | 1.348204 |
| O3 | C15 | 1.209876 |
| N4 | H40 | 1.011338 |
| N4 | C15 | 1.364836 |
| N4 | C16 | 1.387232 |
| N5 | C16 | 1.327421 |
| N5 | C17 | 1.325245 |
| N6 | C22 | 1.341081 |
| N6 | N9 | 1.322348 |
| N6 | C30 | 1.447410 |
| N7 | C18 | 1.274560 |
| N8 | C22 | 1.313780 |
| N8 | N10 | 1.324977 |
| N9 | N10 | 1.275109 |
| C11 | C12 | 1.522091 |
| C11 | C14 | 1.522043 |
| C11 | C13 | 1.522108 |
| C12 | H31 | 1.091550 |
| C12 | H32 | 1.090813 |
| C12 | H33 | 1.088081 |
| C13 | H34 | 1.091495 |
| C13 | H35 | 1.090900 |
| C13 | H36 | 1.088145 |
| C14 | H38 | 1.089760 |
| C14 | H39 | 1.091324 |
| C14 | H37 | 1.091321 |
| C16 | C21 | 1.395775 |
| C17 | C20 | 1.504403 |
| C17 | C23 | 1.386817 |
| C18 | C22 | 1.459773 |
| C18 | C19 | 1.478780 |
| C19 | C25 | 1.392996 |
| C19 | C26 | 1.392674 |
| C20 | H42 | 1.093025 |
| C20 | H41 | 1.092132 |
| C21 | H43 | 1.076859 |
| C21 | C24 | 1.382897 |
| C23 | H44 | 1.081068 |
| C23 | C24 | 1.386250 |
| C24 | H45 | 1.082410 |
| C25 | C27 | 1.386350 |
| C25 | H46 | 1.082058 |
| C26 | C28 | 1.386302 |
| C26 | H47 | 1.082496 |
| C27 | H48 | 1.082112 |
| C27 | C29 | 1.388001 |
| C28 | H49 | 1.082044 |
| C28 | C29 | 1.387946 |
| C29 | H50 | 1.082358 |
| C30 | H51 | 1.086040 |
| C30 | H52 | 1.086617 |
| C30 | H53 | 1.085677 |
Solvation input
| CPCM Dielectric | -0.03947656Eh |
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 | -1385.00209212 | Eh |
| Nuclear Repulsion | 2760.23457058 | Eh |
| Electronic Energy | -4145.23666270 | Eh |
| One Electron Energy | -7369.64534751 | Eh |
| Two Electron Energy | 3224.40868482 | Eh |
| Potential Energy | -2764.24329807 | Eh |
| Kinetic Energy | 1379.24120595 | Eh |
| Virial Ratio | 2.00417685 | |
| Dispersion correction | -0.025236478 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.96716 | 31.33879 | -1.62837 |
| y | 20.60724 | -17.63060 | 2.97665 |
| z | -13.08472 | 12.81849 | -0.26623 |
| μ [Debye] | 8.65068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00209212 | Eh |
| Final Single Point Energy | -1385.0273286 | |
| CPCM Dielectric | -0.03947656 | Eh |
| Nuclear Repulsion | 2760.23457058 | Eh |
| Dispersion correction | -0.025236478 | Eh |
Report data
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