GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429295 |
| 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 | 1.343573 |
| O1 | C12 | 1.374071 |
| O2 | C17 | 1.319161 |
| O2 | C23 | 1.427681 |
| O3 | C17 | 1.203333 |
| O4 | C24 | 1.414778 |
| O4 | N7 | 1.356368 |
| O5 | C20 | 1.321570 |
| O5 | C25 | 1.424480 |
| O6 | C26 | 1.424032 |
| O6 | C21 | 1.321749 |
| N7 | C14 | 1.273802 |
| N8 | C20 | 1.328394 |
| N8 | C19 | 1.311001 |
| N9 | C21 | 1.325982 |
| N9 | C19 | 1.314368 |
| C10 | C14 | 1.477433 |
| C10 | C11 | 1.401398 |
| C10 | C13 | 1.392190 |
| C11 | C17 | 1.496503 |
| C11 | C12 | 1.385830 |
| C12 | C15 | 1.384657 |
| C13 | C16 | 1.386165 |
| C13 | H27 | 1.081552 |
| C14 | C18 | 1.496051 |
| C15 | H28 | 1.081643 |
| C15 | C16 | 1.382717 |
| C16 | H29 | 1.081518 |
| C18 | H31 | 1.088546 |
| C18 | H30 | 1.087737 |
| C18 | H32 | 1.092619 |
| C20 | C22 | 1.386628 |
| C21 | C22 | 1.389548 |
| C22 | H33 | 1.080481 |
| C23 | H36 | 1.091129 |
| C23 | H35 | 1.086697 |
| C23 | H34 | 1.090355 |
| C24 | H38 | 1.091768 |
| C24 | H39 | 1.092655 |
| C24 | H37 | 1.088320 |
| C25 | H41 | 1.087191 |
| C25 | H42 | 1.090211 |
| C25 | H40 | 1.090577 |
| C26 | H43 | 1.090492 |
| C26 | H44 | 1.087199 |
| C26 | H45 | 1.090359 |
Solvation input
| CPCM Dielectric | -0.03636114Eh |
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 | -1274.93755673 | Eh |
| Nuclear Repulsion | 2409.41377427 | Eh |
| Electronic Energy | -3684.35133100 | Eh |
| One Electron Energy | -6531.53170526 | Eh |
| Two Electron Energy | 2847.18037426 | Eh |
| Potential Energy | -2544.71928825 | Eh |
| Kinetic Energy | 1269.78173152 | Eh |
| Virial Ratio | 2.00406040 | |
| Dispersion correction | -0.021078350 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.97992 | 10.77904 | -1.20088 |
| y | 4.97621 | -5.93504 | -0.95883 |
| z | 1.63636 | -1.44128 | 0.19508 |
| μ [Debye] | 3.93734 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93755673 | Eh |
| Final Single Point Energy | -1274.95863508 | |
| CPCM Dielectric | -0.03636114 | Eh |
| Nuclear Repulsion | 2409.41377427 | Eh |
| Dispersion correction | -0.021078350 | Eh |
Report data
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