GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF21_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429271 |
| 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 | 1.348414 |
| O1 | C12 | 1.381190 |
| O2 | C23 | 1.430032 |
| O2 | C17 | 1.317807 |
| O3 | C17 | 1.206040 |
| O4 | N7 | 1.358032 |
| O4 | C24 | 1.417623 |
| O5 | C20 | 1.324031 |
| O5 | C25 | 1.425629 |
| O6 | C21 | 1.323776 |
| O6 | C26 | 1.424993 |
| N7 | C14 | 1.275395 |
| N8 | C20 | 1.328316 |
| N8 | C19 | 1.311355 |
| N9 | C19 | 1.314386 |
| N9 | C21 | 1.327243 |
| C10 | C14 | 1.477319 |
| C10 | C11 | 1.399654 |
| C10 | C13 | 1.392513 |
| C11 | C12 | 1.385594 |
| C11 | C17 | 1.496082 |
| C12 | C15 | 1.382434 |
| C13 | C16 | 1.386671 |
| C13 | H27 | 1.081541 |
| C14 | C18 | 1.493456 |
| C15 | C16 | 1.384385 |
| C15 | H28 | 1.081976 |
| C16 | H29 | 1.081337 |
| C18 | H31 | 1.092295 |
| C18 | H32 | 1.088271 |
| C18 | H30 | 1.087644 |
| C20 | C22 | 1.386231 |
| C21 | C22 | 1.388542 |
| C22 | H33 | 1.080215 |
| C23 | H34 | 1.089664 |
| C23 | H35 | 1.086232 |
| C23 | H36 | 1.090858 |
| C24 | H38 | 1.091827 |
| C24 | H37 | 1.088213 |
| C24 | H39 | 1.092430 |
| C25 | H40 | 1.086609 |
| C25 | H42 | 1.089745 |
| C25 | H41 | 1.089637 |
| C26 | H45 | 1.089643 |
| C26 | H43 | 1.089688 |
| C26 | H44 | 1.086642 |
Solvation input
| CPCM Dielectric | -0.04244687Eh |
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 | -1274.93315272 | Eh |
| Nuclear Repulsion | 2466.67334484 | Eh |
| Electronic Energy | -3741.60649757 | Eh |
| One Electron Energy | -6645.85590458 | Eh |
| Two Electron Energy | 2904.24940701 | Eh |
| Potential Energy | -2544.68840056 | Eh |
| Kinetic Energy | 1269.75524784 | Eh |
| Virial Ratio | 2.00407788 | |
| Dispersion correction | -0.022879440 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.19908 | 7.91670 | -0.28239 |
| y | 7.68540 | -8.00920 | -0.32380 |
| z | 4.68860 | -3.12200 | 1.56661 |
| μ [Debye] | 4.12903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93315272 | Eh |
| Final Single Point Energy | -1274.95603216 | |
| CPCM Dielectric | -0.04244687 | Eh |
| Nuclear Repulsion | 2466.67334484 | Eh |
| Dispersion correction | -0.022879440 | Eh |
Report data
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