GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF60_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429250 |
| 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 | 1.345687 |
| O1 | C12 | 1.378191 |
| O2 | C23 | 1.432091 |
| O2 | C17 | 1.316155 |
| O3 | C17 | 1.207737 |
| O4 | C24 | 1.415589 |
| O4 | N7 | 1.362901 |
| O5 | C20 | 1.323294 |
| O5 | C25 | 1.427099 |
| O6 | C21 | 1.324140 |
| O6 | C26 | 1.425123 |
| N7 | C14 | 1.275537 |
| N8 | C20 | 1.328720 |
| N8 | C19 | 1.311503 |
| N9 | C21 | 1.327207 |
| N9 | C19 | 1.314906 |
| C10 | C14 | 1.481169 |
| C10 | C11 | 1.400404 |
| C10 | C13 | 1.390466 |
| C11 | C12 | 1.388841 |
| C11 | C17 | 1.490200 |
| C12 | C15 | 1.383042 |
| C13 | H27 | 1.081049 |
| C13 | C16 | 1.386907 |
| C14 | C18 | 1.496932 |
| C15 | C16 | 1.383578 |
| C15 | H28 | 1.081998 |
| C16 | H29 | 1.081407 |
| C18 | H31 | 1.090381 |
| C18 | H30 | 1.087442 |
| C18 | H32 | 1.092095 |
| C20 | C22 | 1.386317 |
| C21 | C22 | 1.388546 |
| C22 | H33 | 1.080199 |
| C23 | H35 | 1.089324 |
| C23 | H34 | 1.085495 |
| C23 | H36 | 1.089274 |
| C24 | H38 | 1.088276 |
| C24 | H37 | 1.092271 |
| C24 | H39 | 1.092294 |
| C25 | H40 | 1.086550 |
| C25 | H41 | 1.089502 |
| C25 | H42 | 1.089631 |
| C26 | H44 | 1.086671 |
| C26 | H45 | 1.089815 |
| C26 | H43 | 1.089679 |
Solvation input
| CPCM Dielectric | -0.04076430Eh |
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 | -1274.93404995 | Eh |
| Nuclear Repulsion | 2411.04383798 | Eh |
| Electronic Energy | -3685.97788793 | Eh |
| One Electron Energy | -6533.88972965 | Eh |
| Two Electron Energy | 2847.91184172 | Eh |
| Potential Energy | -2544.67369638 | Eh |
| Kinetic Energy | 1269.73964643 | Eh |
| Virial Ratio | 2.00409092 | |
| Dispersion correction | -0.021679172 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.82081 | 9.44826 | 0.62745 |
| y | 6.57211 | -6.63656 | -0.06445 |
| z | -3.06769 | 1.43226 | -1.63543 |
| μ [Debye] | 4.45539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93404995 | Eh |
| Final Single Point Energy | -1274.95572912 | |
| CPCM Dielectric | -0.0407643 | Eh |
| Nuclear Repulsion | 2411.04383798 | Eh |
| Dispersion correction | -0.021679172 | Eh |
Report data
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