GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF74_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429360 |
| 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 | 1.344938 |
| O1 | C12 | 1.376224 |
| O2 | C23 | 1.431585 |
| O2 | C17 | 1.316453 |
| O3 | C17 | 1.208406 |
| O4 | N7 | 1.365604 |
| O4 | C24 | 1.415477 |
| O5 | C20 | 1.323757 |
| O5 | C25 | 1.424638 |
| O6 | C21 | 1.323382 |
| O6 | C26 | 1.425872 |
| N7 | C14 | 1.275309 |
| N8 | C19 | 1.315312 |
| N8 | C20 | 1.327104 |
| N9 | C19 | 1.311371 |
| N9 | C21 | 1.329215 |
| C10 | C13 | 1.389782 |
| C10 | C14 | 1.481956 |
| C10 | C11 | 1.402089 |
| C11 | C17 | 1.489921 |
| C11 | C12 | 1.389987 |
| C12 | C15 | 1.383756 |
| C13 | C16 | 1.387249 |
| C13 | H27 | 1.081148 |
| C14 | C18 | 1.497319 |
| C15 | H28 | 1.082000 |
| C15 | C16 | 1.383291 |
| C16 | H29 | 1.081421 |
| C18 | H30 | 1.087448 |
| C18 | H32 | 1.092120 |
| C18 | H31 | 1.090150 |
| C20 | C22 | 1.388819 |
| C21 | C22 | 1.385607 |
| C22 | H33 | 1.080204 |
| C23 | H36 | 1.085531 |
| C23 | H35 | 1.089422 |
| C23 | H34 | 1.089355 |
| C24 | H38 | 1.092060 |
| C24 | H39 | 1.088289 |
| C24 | H37 | 1.092132 |
| C25 | H42 | 1.086604 |
| C25 | H41 | 1.089488 |
| C25 | H40 | 1.089738 |
| C26 | H44 | 1.086336 |
| C26 | H45 | 1.089423 |
| C26 | H43 | 1.089551 |
Solvation input
| CPCM Dielectric | -0.04146430Eh |
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 | -1274.93310914 | Eh |
| Nuclear Repulsion | 2407.08533126 | Eh |
| Electronic Energy | -3682.01844041 | Eh |
| One Electron Energy | -6526.32992518 | Eh |
| Two Electron Energy | 2844.31148478 | Eh |
| Potential Energy | -2544.67137137 | Eh |
| Kinetic Energy | 1269.73826223 | Eh |
| Virial Ratio | 2.00409127 | |
| Dispersion correction | -0.021188619 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.42122 | 9.37827 | -0.04295 |
| y | 5.86371 | -6.65625 | -0.79254 |
| z | 2.42500 | -2.78678 | -0.36178 |
| μ [Debye] | 2.21712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93310914 | Eh |
| Final Single Point Energy | -1274.95429776 | |
| CPCM Dielectric | -0.0414643 | Eh |
| Nuclear Repulsion | 2407.08533126 | Eh |
| Dispersion correction | -0.021188619 | Eh |
Report data
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