GENERAL INFO
| Title: | picarbutrazox_Z_CONF266_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400936 |
| 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 | 1.459548 |
| O1 | C15 | 1.324514 |
| O2 | N7 | 1.349573 |
| O2 | C20 | 1.428292 |
| O3 | C15 | 1.209817 |
| N4 | H40 | 1.011399 |
| N4 | C15 | 1.364847 |
| N4 | C16 | 1.387242 |
| N5 | C17 | 1.326831 |
| N5 | C16 | 1.326753 |
| N6 | N9 | 1.321889 |
| N6 | C30 | 1.446091 |
| N6 | C22 | 1.335950 |
| N7 | C18 | 1.273631 |
| N8 | N10 | 1.329142 |
| N8 | C22 | 1.311372 |
| N9 | N10 | 1.274645 |
| C11 | C12 | 1.522164 |
| C11 | C14 | 1.522013 |
| C11 | C13 | 1.522011 |
| C12 | H31 | 1.087987 |
| C12 | H32 | 1.090730 |
| C12 | H33 | 1.091236 |
| C13 | H35 | 1.091408 |
| C13 | H34 | 1.091353 |
| C13 | H36 | 1.089819 |
| C14 | H37 | 1.090613 |
| C14 | H38 | 1.088164 |
| C14 | H39 | 1.091410 |
| C16 | C21 | 1.397074 |
| C17 | C23 | 1.386658 |
| C17 | C20 | 1.503180 |
| C18 | C19 | 1.474591 |
| C18 | C22 | 1.474065 |
| C19 | C25 | 1.394079 |
| C19 | C26 | 1.398664 |
| C20 | H41 | 1.091535 |
| C20 | H42 | 1.089590 |
| C21 | H43 | 1.077061 |
| C21 | C24 | 1.382494 |
| C23 | H44 | 1.081841 |
| C23 | C24 | 1.386861 |
| C24 | H45 | 1.082370 |
| C25 | H46 | 1.081449 |
| C25 | C27 | 1.387890 |
| C26 | C28 | 1.383028 |
| C26 | H47 | 1.082140 |
| C27 | C29 | 1.385760 |
| C27 | H48 | 1.082166 |
| C28 | C29 | 1.390147 |
| C28 | H49 | 1.082336 |
| C29 | H50 | 1.082297 |
| C30 | H52 | 1.086501 |
| C30 | H51 | 1.086068 |
| C30 | H53 | 1.087523 |
Solvation input
| CPCM Dielectric | -0.04079112Eh |
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 | -1384.99879221 | Eh |
| Nuclear Repulsion | 2830.11904586 | Eh |
| Electronic Energy | -4215.11783808 | Eh |
| One Electron Energy | -7509.31143367 | Eh |
| Two Electron Energy | 3294.19359559 | Eh |
| Potential Energy | -2764.22146283 | Eh |
| Kinetic Energy | 1379.22267061 | Eh |
| Virial Ratio | 2.00418795 | |
| Dispersion correction | -0.026063268 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.97501 | 34.66146 | -3.31355 |
| y | 14.20060 | -13.75941 | 0.44119 |
| z | 8.50176 | -8.30791 | 0.19385 |
| μ [Debye] | 8.51097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99879221 | Eh |
| Final Single Point Energy | -1385.02485548 | |
| CPCM Dielectric | -0.04079112 | Eh |
| Nuclear Repulsion | 2830.11904586 | Eh |
| Dispersion correction | -0.026063268 | Eh |
Report data
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