GENERAL INFO
| Title: | picarbutrazox_E_CONF359_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401320 |
| 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 | 1.324065 |
| O1 | C11 | 1.459294 |
| O2 | C20 | 1.420739 |
| O2 | N7 | 1.345643 |
| O3 | C15 | 1.209953 |
| N4 | C15 | 1.365259 |
| N4 | C16 | 1.386660 |
| N4 | H40 | 1.011496 |
| N5 | C16 | 1.325119 |
| N5 | C17 | 1.327268 |
| N6 | N9 | 1.323451 |
| N6 | C22 | 1.341803 |
| N6 | C30 | 1.448075 |
| N7 | C18 | 1.274142 |
| N8 | C22 | 1.314225 |
| N8 | N10 | 1.325589 |
| N9 | N10 | 1.274380 |
| C11 | C12 | 1.522051 |
| C11 | C13 | 1.522455 |
| C11 | C14 | 1.522292 |
| C12 | H33 | 1.091326 |
| C12 | H31 | 1.091352 |
| C12 | H32 | 1.089799 |
| C13 | H34 | 1.091276 |
| C13 | H36 | 1.090752 |
| C13 | H35 | 1.087736 |
| C14 | H39 | 1.091425 |
| C14 | H37 | 1.088194 |
| C14 | H38 | 1.090700 |
| C16 | C21 | 1.398872 |
| C17 | C23 | 1.383651 |
| C17 | C20 | 1.503057 |
| C18 | C22 | 1.460178 |
| C18 | C19 | 1.479794 |
| C19 | C25 | 1.392012 |
| C19 | C26 | 1.393320 |
| C20 | H42 | 1.091124 |
| C20 | H41 | 1.093275 |
| C21 | H43 | 1.076873 |
| C21 | C24 | 1.380815 |
| C23 | H44 | 1.081483 |
| C23 | C24 | 1.388174 |
| C24 | H45 | 1.082296 |
| C25 | H46 | 1.082227 |
| C25 | C27 | 1.386693 |
| C26 | C28 | 1.386410 |
| C26 | H47 | 1.082799 |
| C27 | C29 | 1.387580 |
| C27 | H48 | 1.082215 |
| C28 | C29 | 1.388355 |
| C28 | H49 | 1.082283 |
| C29 | H50 | 1.082427 |
| C30 | H53 | 1.086022 |
| C30 | H52 | 1.086895 |
| C30 | H51 | 1.085646 |
Solvation input
| CPCM Dielectric | -0.04117076Eh |
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 | -1385.00095360 | Eh |
| Nuclear Repulsion | 2848.19173105 | Eh |
| Electronic Energy | -4233.19268464 | Eh |
| One Electron Energy | -7546.13814852 | Eh |
| Two Electron Energy | 3312.94546388 | Eh |
| Potential Energy | -2764.24250358 | Eh |
| Kinetic Energy | 1379.24154998 | Eh |
| Virial Ratio | 2.00417578 | |
| Dispersion correction | -0.025832149 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.64050 | 24.99110 | 0.35060 |
| y | 20.55981 | -18.36636 | 2.19345 |
| z | -5.26235 | 3.23511 | -2.02724 |
| μ [Debye] | 7.64395 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.0009536 | Eh |
| Final Single Point Energy | -1385.02678575 | |
| CPCM Dielectric | -0.04117076 | Eh |
| Nuclear Repulsion | 2848.19173105 | Eh |
| Dispersion correction | -0.025832149 | Eh |
Report data
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