GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429381 |
| 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 | 1.380293 |
| O1 | C19 | 1.346756 |
| O2 | C17 | 1.318727 |
| O2 | C23 | 1.430926 |
| O3 | C17 | 1.205907 |
| O4 | N7 | 1.356454 |
| O4 | C24 | 1.417621 |
| O5 | C20 | 1.324049 |
| O5 | C25 | 1.425456 |
| O6 | C26 | 1.426292 |
| O6 | C21 | 1.323697 |
| N7 | C14 | 1.275108 |
| N8 | C19 | 1.315052 |
| N8 | C20 | 1.326876 |
| N9 | C21 | 1.329264 |
| N9 | C19 | 1.311177 |
| C10 | C13 | 1.392617 |
| C10 | C14 | 1.477068 |
| C10 | C11 | 1.401357 |
| C11 | C12 | 1.383583 |
| C11 | C17 | 1.497444 |
| C12 | C15 | 1.383390 |
| C13 | C16 | 1.386903 |
| C13 | H27 | 1.081331 |
| C14 | C18 | 1.493905 |
| C15 | H28 | 1.081968 |
| C15 | C16 | 1.383236 |
| C16 | H29 | 1.081359 |
| C18 | H30 | 1.092214 |
| C18 | H32 | 1.087020 |
| C18 | H31 | 1.088355 |
| C20 | C22 | 1.388812 |
| C21 | C22 | 1.386008 |
| C22 | H33 | 1.080302 |
| C23 | H36 | 1.090122 |
| C23 | H35 | 1.085650 |
| C23 | H34 | 1.089476 |
| C24 | H39 | 1.091711 |
| C24 | H38 | 1.088059 |
| C24 | H37 | 1.092022 |
| C25 | H41 | 1.086658 |
| C25 | H42 | 1.089574 |
| C25 | H40 | 1.089701 |
| C26 | H44 | 1.086496 |
| C26 | H43 | 1.089620 |
| C26 | H45 | 1.089540 |
Solvation input
| CPCM Dielectric | -0.04312008Eh |
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 | -1274.93355319 | Eh |
| Nuclear Repulsion | 2443.85039903 | Eh |
| Electronic Energy | -3718.78395222 | Eh |
| One Electron Energy | -6600.25487682 | Eh |
| Two Electron Energy | 2881.47092460 | Eh |
| Potential Energy | -2544.68636864 | Eh |
| Kinetic Energy | 1269.75281544 | Eh |
| Virial Ratio | 2.00408012 | |
| Dispersion correction | -0.022156303 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.07480 | 7.48544 | 0.41064 |
| y | 7.15121 | -7.32629 | -0.17508 |
| z | 6.56765 | -4.88657 | 1.68108 |
| μ [Debye] | 4.42106 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93355319 | Eh |
| Final Single Point Energy | -1274.9557095 | |
| CPCM Dielectric | -0.04312008 | Eh |
| Nuclear Repulsion | 2443.85039903 | Eh |
| Dispersion correction | -0.022156303 | Eh |
Report data
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