GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF35_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429266 |
| 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 | 1.347282 |
| O1 | C12 | 1.380739 |
| O2 | C17 | 1.318838 |
| O2 | C23 | 1.430229 |
| O3 | C17 | 1.206136 |
| O4 | N7 | 1.357948 |
| O4 | C24 | 1.417434 |
| O5 | C20 | 1.323887 |
| O5 | C25 | 1.425286 |
| O6 | C21 | 1.323807 |
| O6 | C26 | 1.425605 |
| N7 | C14 | 1.275235 |
| N8 | C20 | 1.326979 |
| N8 | C19 | 1.314657 |
| N9 | C21 | 1.328659 |
| N9 | C19 | 1.311316 |
| C10 | C11 | 1.399819 |
| C10 | C14 | 1.476704 |
| C10 | C13 | 1.392017 |
| C11 | C17 | 1.495927 |
| C11 | C12 | 1.384507 |
| C12 | C15 | 1.382973 |
| C13 | H27 | 1.081705 |
| C13 | C16 | 1.386984 |
| C14 | C18 | 1.493714 |
| C15 | H28 | 1.081888 |
| C15 | C16 | 1.384201 |
| C16 | H29 | 1.081294 |
| C18 | H31 | 1.092211 |
| C18 | H32 | 1.088349 |
| C18 | H30 | 1.087605 |
| C20 | C22 | 1.388685 |
| C21 | C22 | 1.386073 |
| C22 | H33 | 1.080176 |
| C23 | H34 | 1.090582 |
| C23 | H36 | 1.089622 |
| C23 | H35 | 1.085846 |
| C24 | H37 | 1.092289 |
| C24 | H38 | 1.091827 |
| C24 | H39 | 1.088148 |
| C25 | H41 | 1.089567 |
| C25 | H42 | 1.089645 |
| C25 | H40 | 1.086566 |
| C26 | H45 | 1.086605 |
| C26 | H44 | 1.089511 |
| C26 | H43 | 1.089692 |
Solvation input
| CPCM Dielectric | -0.04269250Eh |
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 | -1274.93373096 | Eh |
| Nuclear Repulsion | 2450.39378098 | Eh |
| Electronic Energy | -3725.32751195 | Eh |
| One Electron Energy | -6613.32952644 | Eh |
| Two Electron Energy | 2888.00201449 | Eh |
| Potential Energy | -2544.69051507 | Eh |
| Kinetic Energy | 1269.75678411 | Eh |
| Virial Ratio | 2.00407712 | |
| Dispersion correction | -0.022391548 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.14510 | 8.99252 | -0.15259 |
| y | 5.11749 | -5.88721 | -0.76972 |
| z | -5.40043 | 3.96282 | -1.43760 |
| μ [Debye] | 4.16300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93373096 | Eh |
| Final Single Point Energy | -1274.95612251 | |
| CPCM Dielectric | -0.0426925 | Eh |
| Nuclear Repulsion | 2450.39378098 | Eh |
| Dispersion correction | -0.022391548 | Eh |
Report data
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