GENERAL INFO
| Title: | picarbutrazox_E_CONF220_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401382 |
| 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 | 1.324723 |
| O1 | C11 | 1.458913 |
| O2 | C20 | 1.414922 |
| O2 | N7 | 1.349311 |
| O3 | C15 | 1.209784 |
| N4 | C16 | 1.387025 |
| N4 | H40 | 1.011370 |
| N4 | C15 | 1.365102 |
| N5 | C16 | 1.326767 |
| N5 | C17 | 1.325591 |
| N6 | C22 | 1.340914 |
| N6 | N9 | 1.323025 |
| N6 | C30 | 1.447636 |
| N7 | C18 | 1.275005 |
| N8 | C22 | 1.314310 |
| N8 | N10 | 1.325209 |
| N9 | N10 | 1.275096 |
| C11 | C13 | 1.522061 |
| C11 | C12 | 1.522020 |
| C11 | C14 | 1.521980 |
| C12 | H32 | 1.089848 |
| C12 | H33 | 1.091380 |
| C12 | H31 | 1.091382 |
| C13 | H35 | 1.091232 |
| C13 | H34 | 1.090515 |
| C13 | H36 | 1.087866 |
| C14 | H39 | 1.087721 |
| C14 | H37 | 1.090529 |
| C14 | H38 | 1.091244 |
| C16 | C21 | 1.396249 |
| C17 | C20 | 1.504157 |
| C17 | C23 | 1.386400 |
| C18 | C22 | 1.459616 |
| C18 | C19 | 1.479479 |
| C19 | C26 | 1.393224 |
| C19 | C25 | 1.392762 |
| C20 | H41 | 1.092328 |
| C20 | H42 | 1.093230 |
| C21 | H43 | 1.076712 |
| C21 | C24 | 1.382268 |
| C23 | H44 | 1.080940 |
| C23 | C24 | 1.386951 |
| C24 | H45 | 1.082367 |
| C25 | C27 | 1.386450 |
| C25 | H46 | 1.082623 |
| C26 | C28 | 1.386304 |
| C26 | H47 | 1.082125 |
| C27 | C29 | 1.387917 |
| C27 | H48 | 1.082092 |
| C28 | C29 | 1.388343 |
| C28 | H49 | 1.082267 |
| C29 | H50 | 1.082411 |
| C30 | H53 | 1.086545 |
| C30 | H52 | 1.086421 |
| C30 | H51 | 1.085516 |
Solvation input
| CPCM Dielectric | -0.03951379Eh |
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 | -1385.00244531 | Eh |
| Nuclear Repulsion | 2750.03986348 | Eh |
| Electronic Energy | -4135.04230879 | Eh |
| One Electron Energy | -7349.25198896 | Eh |
| Two Electron Energy | 3214.20968017 | Eh |
| Potential Energy | -2764.23248065 | Eh |
| Kinetic Energy | 1379.23003535 | Eh |
| Virial Ratio | 2.00418524 | |
| Dispersion correction | -0.025023961 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.37016 | 31.45941 | -1.91075 |
| y | 20.69691 | -17.86186 | 2.83506 |
| z | -14.98199 | 14.68892 | -0.29307 |
| μ [Debye] | 8.72189 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00244531 | Eh |
| Final Single Point Energy | -1385.02746927 | |
| CPCM Dielectric | -0.03951379 | Eh |
| Nuclear Repulsion | 2750.03986348 | Eh |
| Dispersion correction | -0.025023961 | Eh |
Report data
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