GENERAL INFO
| Title: | picarbutrazox_Z_CONF130_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400987 |
| 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 | 1.458707 |
| O1 | C15 | 1.324436 |
| O2 | C20 | 1.410335 |
| O2 | N7 | 1.351187 |
| O3 | C15 | 1.209718 |
| N4 | C15 | 1.365214 |
| N4 | C16 | 1.387543 |
| N4 | H40 | 1.011272 |
| N5 | C16 | 1.329463 |
| N5 | C17 | 1.321275 |
| N6 | N9 | 1.322074 |
| N6 | C30 | 1.447055 |
| N6 | C22 | 1.335359 |
| N7 | C18 | 1.273439 |
| N8 | N10 | 1.329052 |
| N8 | C22 | 1.311733 |
| N9 | N10 | 1.274200 |
| C11 | C12 | 1.521980 |
| C11 | C14 | 1.522267 |
| C11 | C13 | 1.521903 |
| C12 | H32 | 1.091409 |
| C12 | H33 | 1.090695 |
| C12 | H31 | 1.088096 |
| C13 | H35 | 1.091389 |
| C13 | H36 | 1.090716 |
| C13 | H34 | 1.088141 |
| C14 | H37 | 1.089626 |
| C14 | H39 | 1.091484 |
| C14 | H38 | 1.091420 |
| C16 | C21 | 1.393743 |
| C17 | C20 | 1.508209 |
| C17 | C23 | 1.388116 |
| C18 | C22 | 1.475318 |
| C18 | C19 | 1.474647 |
| C19 | C25 | 1.394204 |
| C19 | C26 | 1.398508 |
| C20 | H41 | 1.091914 |
| C20 | H42 | 1.094128 |
| C21 | C24 | 1.385082 |
| C21 | H43 | 1.077001 |
| C23 | C24 | 1.384095 |
| C23 | H44 | 1.082206 |
| C24 | H45 | 1.082371 |
| C25 | H46 | 1.081530 |
| C25 | C27 | 1.388087 |
| C26 | H47 | 1.081838 |
| C26 | C28 | 1.382925 |
| C27 | H48 | 1.082217 |
| C27 | C29 | 1.385757 |
| C28 | C29 | 1.390055 |
| C28 | H49 | 1.082303 |
| C29 | H50 | 1.082308 |
| C30 | H52 | 1.085990 |
| C30 | H51 | 1.086258 |
| C30 | H53 | 1.088118 |
Solvation input
| CPCM Dielectric | -0.03985836Eh |
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 | -1384.99880027 | Eh |
| Nuclear Repulsion | 2880.61066678 | Eh |
| Electronic Energy | -4265.60946705 | Eh |
| One Electron Energy | -7610.20462491 | Eh |
| Two Electron Energy | 3344.59515785 | Eh |
| Potential Energy | -2764.22242091 | Eh |
| Kinetic Energy | 1379.22362063 | Eh |
| Virial Ratio | 2.00418727 | |
| Dispersion correction | -0.026243713 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.90088 | 30.40074 | -2.50014 |
| y | 8.46836 | -8.92498 | -0.45661 |
| z | -9.92369 | 8.33763 | -1.58607 |
| μ [Debye] | 7.61471 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99880027 | Eh |
| Final Single Point Energy | -1385.02504399 | |
| CPCM Dielectric | -0.03985836 | Eh |
| Nuclear Repulsion | 2880.61066678 | Eh |
| Dispersion correction | -0.026243713 | Eh |
Report data
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