GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429260 |
| 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 | 1.380403 |
| O1 | C19 | 1.346781 |
| O2 | C17 | 1.318163 |
| O2 | C23 | 1.431379 |
| O3 | C17 | 1.206149 |
| O4 | C24 | 1.416784 |
| O4 | N7 | 1.358148 |
| O5 | C20 | 1.323699 |
| O5 | C25 | 1.426201 |
| O6 | C21 | 1.323767 |
| O6 | C26 | 1.424912 |
| N7 | C14 | 1.275589 |
| N8 | C19 | 1.311389 |
| N8 | C20 | 1.328844 |
| N9 | C19 | 1.314934 |
| N9 | C21 | 1.326844 |
| C10 | C14 | 1.476573 |
| C10 | C11 | 1.400395 |
| C10 | C13 | 1.392375 |
| C11 | C12 | 1.384399 |
| C11 | C17 | 1.496166 |
| C12 | C15 | 1.383363 |
| C13 | C16 | 1.386938 |
| C13 | H27 | 1.081528 |
| C14 | C18 | 1.493985 |
| C15 | C16 | 1.383618 |
| C15 | H28 | 1.081972 |
| C16 | H29 | 1.081307 |
| C18 | H32 | 1.087718 |
| C18 | H30 | 1.087711 |
| C18 | H31 | 1.092125 |
| C20 | C22 | 1.385936 |
| C21 | C22 | 1.388638 |
| C22 | H33 | 1.080176 |
| C23 | H34 | 1.089337 |
| C23 | H36 | 1.085703 |
| C23 | H35 | 1.090326 |
| C24 | H39 | 1.091773 |
| C24 | H37 | 1.088132 |
| C24 | H38 | 1.092167 |
| C25 | H40 | 1.089707 |
| C25 | H42 | 1.086558 |
| C25 | H41 | 1.089644 |
| C26 | H44 | 1.086647 |
| C26 | H45 | 1.089500 |
| C26 | H43 | 1.089422 |
Solvation input
| CPCM Dielectric | -0.04278638Eh |
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 | -1274.93401275 | Eh |
| Nuclear Repulsion | 2444.39978952 | Eh |
| Electronic Energy | -3719.33380226 | Eh |
| One Electron Energy | -6601.33682815 | Eh |
| Two Electron Energy | 2882.00302589 | Eh |
| Potential Energy | -2544.68936730 | Eh |
| Kinetic Energy | 1269.75535455 | Eh |
| Virial Ratio | 2.00407847 | |
| Dispersion correction | -0.022131869 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.97497 | 8.70541 | -0.26956 |
| y | 7.38091 | -7.58490 | -0.20399 |
| z | -2.98289 | 1.36728 | -1.61561 |
| μ [Debye] | 4.19548 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93401275 | Eh |
| Final Single Point Energy | -1274.95614462 | |
| CPCM Dielectric | -0.04278638 | Eh |
| Nuclear Repulsion | 2444.39978952 | Eh |
| Dispersion correction | -0.022131869 | Eh |
Report data
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