GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429390 |
| 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 | C12 | 1.376231 |
| O1 | C19 | 1.346957 |
| O2 | C23 | 1.430422 |
| O2 | C17 | 1.317823 |
| O3 | C17 | 1.208010 |
| O4 | C24 | 1.415340 |
| O4 | N7 | 1.366521 |
| O5 | C20 | 1.323089 |
| O5 | C25 | 1.426209 |
| O6 | C21 | 1.323527 |
| O6 | C26 | 1.425448 |
| N7 | C14 | 1.274789 |
| N8 | C19 | 1.311857 |
| N8 | C20 | 1.329329 |
| N9 | C21 | 1.327515 |
| N9 | C19 | 1.313761 |
| C10 | C13 | 1.391586 |
| C10 | C11 | 1.399655 |
| C10 | C14 | 1.483142 |
| C11 | C17 | 1.488007 |
| C11 | C12 | 1.394053 |
| C12 | C15 | 1.382400 |
| C13 | H27 | 1.081121 |
| C13 | C16 | 1.384946 |
| C14 | C18 | 1.496600 |
| C15 | C16 | 1.384846 |
| C15 | H28 | 1.081875 |
| C16 | H29 | 1.081509 |
| C18 | H30 | 1.087481 |
| C18 | H32 | 1.090542 |
| C18 | H31 | 1.092105 |
| C20 | C22 | 1.386034 |
| C21 | C22 | 1.388903 |
| C22 | H33 | 1.080361 |
| C23 | H35 | 1.090009 |
| C23 | H36 | 1.089481 |
| C23 | H34 | 1.085430 |
| C24 | H39 | 1.091992 |
| C24 | H38 | 1.088278 |
| C24 | H37 | 1.092180 |
| C25 | H41 | 1.086378 |
| C25 | H42 | 1.089252 |
| C25 | H40 | 1.089553 |
| C26 | H43 | 1.089676 |
| C26 | H44 | 1.089639 |
| C26 | H45 | 1.086572 |
Solvation input
| CPCM Dielectric | -0.04070338Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.93346232 | Eh |
| Nuclear Repulsion | 2473.00890254 | Eh |
| Electronic Energy | -3747.94236485 | Eh |
| One Electron Energy | -6658.07056564 | Eh |
| Two Electron Energy | 2910.12820079 | Eh |
| Potential Energy | -2544.67395879 | Eh |
| Kinetic Energy | 1269.74049648 | Eh |
| Virial Ratio | 2.00408979 | |
| Dispersion correction | -0.023697435 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.44733 | 10.39016 | -1.05717 |
| y | 9.75169 | -9.24519 | 0.50650 |
| z | -3.62257 | 2.61557 | -1.00701 |
| μ [Debye] | 3.92806 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93346232 | Eh |
| Final Single Point Energy | -1274.95715975 | |
| CPCM Dielectric | -0.04070338 | Eh |
| Nuclear Repulsion | 2473.00890254 | Eh |
| Dispersion correction | -0.023697435 | Eh |
Report data
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