GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF81_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429357 |
| 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 | 1.345282 |
| O1 | C12 | 1.377266 |
| O2 | C17 | 1.319201 |
| O2 | C23 | 1.431322 |
| O3 | C17 | 1.207689 |
| O4 | N7 | 1.365420 |
| O4 | C24 | 1.415372 |
| O5 | C20 | 1.323794 |
| O5 | C25 | 1.426021 |
| O6 | C21 | 1.323942 |
| O6 | C26 | 1.424768 |
| N7 | C14 | 1.275054 |
| N8 | C20 | 1.328806 |
| N8 | C19 | 1.311810 |
| N9 | C21 | 1.326842 |
| N9 | C19 | 1.314758 |
| C10 | C11 | 1.401618 |
| C10 | C13 | 1.390539 |
| C10 | C14 | 1.482457 |
| C11 | C17 | 1.488530 |
| C11 | C12 | 1.389664 |
| C12 | C15 | 1.382771 |
| C13 | C16 | 1.386973 |
| C13 | H27 | 1.081228 |
| C14 | C18 | 1.496790 |
| C15 | H28 | 1.082141 |
| C15 | C16 | 1.383648 |
| C16 | H29 | 1.081490 |
| C18 | H31 | 1.091107 |
| C18 | H30 | 1.087624 |
| C18 | H32 | 1.092156 |
| C20 | C22 | 1.385901 |
| C21 | C22 | 1.388660 |
| C22 | H33 | 1.080085 |
| C23 | H35 | 1.089283 |
| C23 | H34 | 1.085212 |
| C23 | H36 | 1.089382 |
| C24 | H39 | 1.092100 |
| C24 | H38 | 1.091930 |
| C24 | H37 | 1.088499 |
| C25 | H40 | 1.086513 |
| C25 | H41 | 1.089300 |
| C25 | H42 | 1.089738 |
| C26 | H44 | 1.089383 |
| C26 | H45 | 1.086651 |
| C26 | H43 | 1.089474 |
Solvation input
| CPCM Dielectric | -0.04123690Eh |
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 | -1274.93454387 | Eh |
| Nuclear Repulsion | 2400.46192213 | Eh |
| Electronic Energy | -3675.39646600 | Eh |
| One Electron Energy | -6513.40813825 | Eh |
| Two Electron Energy | 2838.01167225 | Eh |
| Potential Energy | -2544.67027068 | Eh |
| Kinetic Energy | 1269.73572681 | Eh |
| Virial Ratio | 2.00409441 | |
| Dispersion correction | -0.021290607 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.22621 | 12.01853 | -1.20769 |
| y | 6.80818 | -6.95478 | -0.14660 |
| z | -0.20673 | -0.12617 | -0.33290 |
| μ [Debye] | 3.20591 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93454387 | Eh |
| Final Single Point Energy | -1274.95583448 | |
| CPCM Dielectric | -0.0412369 | Eh |
| Nuclear Repulsion | 2400.46192213 | Eh |
| Dispersion correction | -0.021290607 | Eh |
Report data
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