GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF37_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429264 |
| 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 | 1.380354 |
| O1 | C19 | 1.346847 |
| O2 | C17 | 1.318755 |
| O2 | C23 | 1.430552 |
| O3 | C17 | 1.206045 |
| O4 | C24 | 1.417660 |
| O4 | N7 | 1.356859 |
| O5 | C20 | 1.323856 |
| O5 | C25 | 1.425860 |
| O6 | C21 | 1.323983 |
| O6 | C26 | 1.425329 |
| N7 | C14 | 1.275015 |
| N8 | C19 | 1.310985 |
| N8 | C20 | 1.328765 |
| N9 | C19 | 1.315036 |
| N9 | C21 | 1.326652 |
| C10 | C14 | 1.477283 |
| C10 | C11 | 1.401694 |
| C10 | C13 | 1.392062 |
| C11 | C12 | 1.382820 |
| C11 | C17 | 1.496841 |
| C12 | C15 | 1.384308 |
| C13 | C16 | 1.387316 |
| C13 | H27 | 1.081281 |
| C14 | C18 | 1.494127 |
| C15 | C16 | 1.382879 |
| C15 | H28 | 1.081810 |
| C16 | H29 | 1.081199 |
| C18 | H31 | 1.087184 |
| C18 | H32 | 1.088335 |
| C18 | H30 | 1.092072 |
| C20 | C22 | 1.385798 |
| C21 | C22 | 1.388785 |
| C22 | H33 | 1.080112 |
| C23 | H34 | 1.089378 |
| C23 | H36 | 1.085777 |
| C23 | H35 | 1.089892 |
| C24 | H38 | 1.091981 |
| C24 | H39 | 1.091816 |
| C24 | H37 | 1.088085 |
| C25 | H41 | 1.089711 |
| C25 | H40 | 1.086558 |
| C25 | H42 | 1.089687 |
| C26 | H45 | 1.086543 |
| C26 | H43 | 1.089577 |
| C26 | H44 | 1.089695 |
Solvation input
| CPCM Dielectric | -0.04319499Eh |
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 | -1274.93361664 | Eh |
| Nuclear Repulsion | 2432.76798474 | Eh |
| Electronic Energy | -3707.70160138 | Eh |
| One Electron Energy | -6578.05840640 | Eh |
| Two Electron Energy | 2870.35680502 | Eh |
| Potential Energy | -2544.68883298 | Eh |
| Kinetic Energy | 1269.75521634 | Eh |
| Virial Ratio | 2.00407827 | |
| Dispersion correction | -0.021847056 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.21849 | 8.90344 | -0.31505 |
| y | 7.09484 | -7.32997 | -0.23513 |
| z | -2.93438 | 1.22773 | -1.70665 |
| μ [Debye] | 4.45156 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93361664 | Eh |
| Final Single Point Energy | -1274.9554637 | |
| CPCM Dielectric | -0.04319499 | Eh |
| Nuclear Repulsion | 2432.76798474 | Eh |
| Dispersion correction | -0.021847056 | Eh |
Report data
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