GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429313 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N3O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.344430 |
| O1 | C12 | 1.377400 |
| O2 | C23 | 1.427544 |
| O2 | C17 | 1.319478 |
| O3 | C17 | 1.203229 |
| O4 | C24 | 1.416109 |
| O4 | N7 | 1.354136 |
| O5 | C25 | 1.424343 |
| O5 | C20 | 1.321717 |
| O6 | C21 | 1.322040 |
| O6 | C26 | 1.424120 |
| N7 | C14 | 1.273323 |
| N8 | C20 | 1.326282 |
| N8 | C19 | 1.314134 |
| N9 | C21 | 1.328318 |
| N9 | C19 | 1.311413 |
| C10 | C11 | 1.401000 |
| C10 | C14 | 1.477901 |
| C10 | C13 | 1.392781 |
| C11 | C12 | 1.383791 |
| C11 | C17 | 1.498146 |
| C12 | C15 | 1.383376 |
| C13 | H27 | 1.081512 |
| C13 | C16 | 1.387026 |
| C14 | C18 | 1.494720 |
| C15 | H28 | 1.082153 |
| C15 | C16 | 1.383456 |
| C16 | H29 | 1.081700 |
| C18 | H30 | 1.087397 |
| C18 | H32 | 1.088846 |
| C18 | H31 | 1.092507 |
| C20 | C22 | 1.389561 |
| C21 | C22 | 1.386739 |
| C22 | H33 | 1.080445 |
| C23 | H34 | 1.086811 |
| C23 | H36 | 1.090717 |
| C23 | H35 | 1.090512 |
| C24 | H39 | 1.088811 |
| C24 | H37 | 1.092401 |
| C24 | H38 | 1.092562 |
| C25 | H42 | 1.087206 |
| C25 | H40 | 1.090398 |
| C25 | H41 | 1.090337 |
| C26 | H44 | 1.087186 |
| C26 | H43 | 1.090369 |
| C26 | H45 | 1.090553 |
Solvation input
| CPCM Dielectric | -0.03556741Eh |
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 | -1274.93737635 | Eh |
| Nuclear Repulsion | 2453.07320465 | Eh |
| Electronic Energy | -3728.01058100 | Eh |
| One Electron Energy | -6618.40082329 | Eh |
| Two Electron Energy | 2890.39024229 | Eh |
| Potential Energy | -2544.72084994 | Eh |
| Kinetic Energy | 1269.78347359 | Eh |
| Virial Ratio | 2.00405888 | |
| Dispersion correction | -0.022459324 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.72258 | 7.04369 | 0.32111 |
| y | 8.18954 | -8.11202 | 0.07753 |
| z | 5.75336 | -4.13823 | 1.61514 |
| μ [Debye] | 4.19033 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93737635 | Eh |
| Final Single Point Energy | -1274.95983568 | |
| CPCM Dielectric | -0.03556741 | Eh |
| Nuclear Repulsion | 2453.07320465 | Eh |
| Dispersion correction | -0.022459324 | Eh |
Report data
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