GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429379 |
| 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 | 1.346934 |
| O1 | C12 | 1.380515 |
| O2 | C17 | 1.318401 |
| O2 | C23 | 1.430387 |
| O3 | C17 | 1.206120 |
| O4 | N7 | 1.357378 |
| O4 | C24 | 1.417753 |
| O5 | C25 | 1.425274 |
| O5 | C20 | 1.324114 |
| O6 | C21 | 1.323474 |
| O6 | C26 | 1.426603 |
| N7 | C14 | 1.275049 |
| N8 | C19 | 1.315139 |
| N8 | C20 | 1.327260 |
| N9 | C21 | 1.328655 |
| N9 | C19 | 1.311004 |
| C10 | C13 | 1.391901 |
| C10 | C14 | 1.476843 |
| C10 | C11 | 1.400788 |
| C11 | C17 | 1.496787 |
| C11 | C12 | 1.384070 |
| C12 | C15 | 1.383434 |
| C13 | C16 | 1.386999 |
| C13 | H27 | 1.081569 |
| C14 | C18 | 1.493623 |
| C15 | H28 | 1.081948 |
| C15 | C16 | 1.383448 |
| C16 | H29 | 1.081283 |
| C18 | H32 | 1.088037 |
| C18 | H31 | 1.092233 |
| C18 | H30 | 1.087762 |
| C20 | C22 | 1.388709 |
| C21 | C22 | 1.385865 |
| C22 | H33 | 1.080211 |
| C23 | H35 | 1.089229 |
| C23 | H34 | 1.090390 |
| C23 | H36 | 1.085829 |
| C24 | H37 | 1.091647 |
| C24 | H39 | 1.088077 |
| C24 | H38 | 1.092269 |
| C25 | H41 | 1.086617 |
| C25 | H42 | 1.089553 |
| C25 | H40 | 1.089699 |
| C26 | H45 | 1.089671 |
| C26 | H43 | 1.086517 |
| C26 | H44 | 1.089620 |
Solvation input
| CPCM Dielectric | -0.04277004Eh |
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 | -1274.93366287 | Eh |
| Nuclear Repulsion | 2445.13459016 | Eh |
| Electronic Energy | -3720.06825303 | Eh |
| One Electron Energy | -6602.81261047 | Eh |
| Two Electron Energy | 2882.74435744 | Eh |
| Potential Energy | -2544.68977941 | Eh |
| Kinetic Energy | 1269.75611654 | Eh |
| Virial Ratio | 2.00407759 | |
| Dispersion correction | -0.022209692 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.79881 | 7.31375 | 0.51493 |
| y | 6.97824 | -7.20734 | -0.22910 |
| z | 6.41645 | -4.84521 | 1.57124 |
| μ [Debye] | 4.24292 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93366287 | Eh |
| Final Single Point Energy | -1274.95587256 | |
| CPCM Dielectric | -0.04277004 | Eh |
| Nuclear Repulsion | 2445.13459016 | Eh |
| Dispersion correction | -0.022209692 | Eh |
Report data
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