GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF47_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429374 |
| 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 | 1.346134 |
| O1 | C12 | 1.379514 |
| O2 | C23 | 1.430209 |
| O2 | C17 | 1.319039 |
| O3 | C17 | 1.206984 |
| O4 | N7 | 1.359245 |
| O4 | C24 | 1.416958 |
| O5 | C25 | 1.425500 |
| O5 | C20 | 1.324102 |
| O6 | C21 | 1.324456 |
| O6 | C26 | 1.425427 |
| N7 | C14 | 1.275678 |
| N8 | C19 | 1.315091 |
| N8 | C20 | 1.326867 |
| N9 | C21 | 1.328674 |
| N9 | C19 | 1.311266 |
| C10 | C13 | 1.392252 |
| C10 | C14 | 1.476580 |
| C10 | C11 | 1.400756 |
| C11 | C17 | 1.493620 |
| C11 | C12 | 1.385977 |
| C12 | C15 | 1.382833 |
| C13 | H27 | 1.081688 |
| C13 | C16 | 1.386276 |
| C14 | C18 | 1.494514 |
| C15 | H28 | 1.081995 |
| C15 | C16 | 1.383792 |
| C16 | H29 | 1.081350 |
| C18 | H31 | 1.091994 |
| C18 | H30 | 1.088799 |
| C18 | H32 | 1.087058 |
| C20 | C22 | 1.388979 |
| C21 | C22 | 1.385710 |
| C22 | H33 | 1.080134 |
| C23 | H35 | 1.090145 |
| C23 | H34 | 1.089528 |
| C23 | H36 | 1.085804 |
| C24 | H39 | 1.091699 |
| C24 | H38 | 1.088100 |
| C24 | H37 | 1.092578 |
| C25 | H40 | 1.086651 |
| C25 | H41 | 1.089522 |
| C25 | H42 | 1.089700 |
| C26 | H45 | 1.089779 |
| C26 | H43 | 1.086533 |
| C26 | H44 | 1.089658 |
Solvation input
| CPCM Dielectric | -0.04433448Eh |
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 | -1274.93466578 | Eh |
| Nuclear Repulsion | 2426.51309169 | Eh |
| Electronic Energy | -3701.44775747 | Eh |
| One Electron Energy | -6566.26197168 | Eh |
| Two Electron Energy | 2864.81421421 | Eh |
| Potential Energy | -2544.68307015 | Eh |
| Kinetic Energy | 1269.74840437 | Eh |
| Virial Ratio | 2.00408448 | |
| Dispersion correction | -0.021428353 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.34501 | 10.00050 | -1.34451 |
| y | 5.71089 | -6.61207 | -0.90118 |
| z | 4.30764 | -3.71219 | 0.59545 |
| μ [Debye] | 4.38370 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93466578 | Eh |
| Final Single Point Energy | -1274.95609413 | |
| CPCM Dielectric | -0.04433448 | Eh |
| Nuclear Repulsion | 2426.51309169 | Eh |
| Dispersion correction | -0.021428353 | Eh |
Report data
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