GENERAL INFO
| Title: | picarbutrazox_Z_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400869 |
| 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 | 1.457953 |
| O1 | C15 | 1.324074 |
| O2 | N7 | 1.351036 |
| O2 | C20 | 1.421227 |
| O3 | C15 | 1.209571 |
| N4 | C15 | 1.365291 |
| N4 | H40 | 1.011420 |
| N4 | C16 | 1.386296 |
| N5 | C16 | 1.324599 |
| N5 | C17 | 1.327416 |
| N6 | C30 | 1.447114 |
| N6 | N9 | 1.322027 |
| N6 | C22 | 1.335363 |
| N7 | C18 | 1.273762 |
| N8 | C22 | 1.311074 |
| N8 | N10 | 1.329352 |
| N9 | N10 | 1.274173 |
| C11 | C13 | 1.521692 |
| C11 | C14 | 1.522126 |
| C11 | C12 | 1.522099 |
| C12 | H33 | 1.091415 |
| C12 | H32 | 1.088345 |
| C12 | H31 | 1.090716 |
| C13 | H35 | 1.091405 |
| C13 | H34 | 1.088296 |
| C13 | H36 | 1.090709 |
| C14 | H38 | 1.091519 |
| C14 | H39 | 1.089688 |
| C14 | H37 | 1.091418 |
| C16 | C21 | 1.398556 |
| C17 | C23 | 1.383313 |
| C17 | C20 | 1.502778 |
| C18 | C22 | 1.474556 |
| C18 | C19 | 1.473999 |
| C19 | C25 | 1.394341 |
| C19 | C26 | 1.398438 |
| C20 | H42 | 1.091015 |
| C20 | H41 | 1.092320 |
| C21 | C24 | 1.381225 |
| C21 | H43 | 1.077218 |
| C23 | H44 | 1.081429 |
| C23 | C24 | 1.389099 |
| C24 | H45 | 1.082310 |
| C25 | H46 | 1.081550 |
| C25 | C27 | 1.388004 |
| C26 | H47 | 1.081873 |
| C26 | C28 | 1.382962 |
| C27 | C29 | 1.385665 |
| C27 | H48 | 1.082156 |
| C28 | H49 | 1.082333 |
| C28 | C29 | 1.390180 |
| C29 | H50 | 1.082333 |
| C30 | H51 | 1.087424 |
| C30 | H53 | 1.087237 |
| C30 | H52 | 1.085770 |
Solvation input
| CPCM Dielectric | -0.03888043Eh |
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 | -1384.99984680 | Eh |
| Nuclear Repulsion | 2840.65325069 | Eh |
| Electronic Energy | -4225.65309750 | Eh |
| One Electron Energy | -7530.28733095 | Eh |
| Two Electron Energy | 3304.63423345 | Eh |
| Potential Energy | -2764.23732254 | Eh |
| Kinetic Energy | 1379.23747574 | Eh |
| Virial Ratio | 2.00417794 | |
| Dispersion correction | -0.026166355 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.16129 | 30.35779 | -1.80350 |
| y | 6.45440 | -6.64790 | -0.19350 |
| z | 13.42953 | -10.97334 | 2.45620 |
| μ [Debye] | 7.76101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.9998468 | Eh |
| Final Single Point Energy | -1385.02601316 | |
| CPCM Dielectric | -0.03888043 | Eh |
| Nuclear Repulsion | 2840.65325069 | Eh |
| Dispersion correction | -0.026166355 | Eh |
Report data
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