GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF89_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429352 |
| 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 | 1.345009 |
| O1 | C12 | 1.375457 |
| O2 | C17 | 1.321562 |
| O2 | C23 | 1.430568 |
| O3 | C17 | 1.206601 |
| O4 | C24 | 1.415194 |
| O4 | N7 | 1.366683 |
| O5 | C20 | 1.324016 |
| O5 | C25 | 1.425151 |
| O6 | C21 | 1.324090 |
| O6 | C26 | 1.425112 |
| N7 | C14 | 1.275147 |
| N8 | C20 | 1.326742 |
| N8 | C19 | 1.315303 |
| N9 | C19 | 1.311499 |
| N9 | C21 | 1.328997 |
| C10 | C14 | 1.482679 |
| C10 | C11 | 1.403685 |
| C10 | C13 | 1.389878 |
| C11 | C17 | 1.488911 |
| C11 | C12 | 1.390415 |
| C12 | C15 | 1.384255 |
| C13 | C16 | 1.387035 |
| C13 | H27 | 1.081034 |
| C14 | C18 | 1.496984 |
| C15 | H28 | 1.082025 |
| C15 | C16 | 1.382817 |
| C16 | H29 | 1.081397 |
| C18 | H32 | 1.087383 |
| C18 | H31 | 1.092172 |
| C18 | H30 | 1.090519 |
| C20 | C22 | 1.388884 |
| C21 | C22 | 1.385593 |
| C22 | H33 | 1.080213 |
| C23 | H35 | 1.085609 |
| C23 | H36 | 1.089504 |
| C23 | H34 | 1.089537 |
| C24 | H38 | 1.092022 |
| C24 | H39 | 1.088308 |
| C24 | H37 | 1.092232 |
| C25 | H40 | 1.089621 |
| C25 | H41 | 1.086608 |
| C25 | H42 | 1.089737 |
| C26 | H45 | 1.086526 |
| C26 | H43 | 1.089660 |
| C26 | H44 | 1.089899 |
Solvation input
| CPCM Dielectric | -0.04311650Eh |
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 | -1274.93329712 | Eh |
| Nuclear Repulsion | 2399.14455143 | Eh |
| Electronic Energy | -3674.07784855 | Eh |
| One Electron Energy | -6510.32035329 | Eh |
| Two Electron Energy | 2836.24250473 | Eh |
| Potential Energy | -2544.66463481 | Eh |
| Kinetic Energy | 1269.73133768 | Eh |
| Virial Ratio | 2.00409690 | |
| Dispersion correction | -0.021119988 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.65415 | 10.22587 | -0.42827 |
| y | 8.58184 | -8.25529 | 0.32655 |
| z | 6.96426 | -5.52027 | 1.44398 |
| μ [Debye] | 3.91729 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93329712 | Eh |
| Final Single Point Energy | -1274.95441711 | |
| CPCM Dielectric | -0.0431165 | Eh |
| Nuclear Repulsion | 2399.14455143 | Eh |
| Dispersion correction | -0.021119988 | Eh |
Report data
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