GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF80_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429358 |
| 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 | 1.346265 |
| O1 | C12 | 1.377864 |
| O2 | C17 | 1.318982 |
| O2 | C23 | 1.432540 |
| O3 | C17 | 1.207620 |
| O4 | C24 | 1.415623 |
| O4 | N7 | 1.364886 |
| O5 | C20 | 1.324350 |
| O5 | C25 | 1.425319 |
| O6 | C21 | 1.323979 |
| O6 | C26 | 1.426618 |
| N7 | C14 | 1.274997 |
| N8 | C19 | 1.314476 |
| N8 | C20 | 1.327241 |
| N9 | C21 | 1.328289 |
| N9 | C19 | 1.311303 |
| C10 | C14 | 1.481687 |
| C10 | C11 | 1.401258 |
| C10 | C13 | 1.390651 |
| C11 | C17 | 1.489414 |
| C11 | C12 | 1.389928 |
| C12 | C15 | 1.382655 |
| C13 | C16 | 1.386720 |
| C13 | H27 | 1.081196 |
| C14 | C18 | 1.497312 |
| C15 | H28 | 1.081939 |
| C15 | C16 | 1.383814 |
| C16 | H29 | 1.081391 |
| C18 | H31 | 1.087649 |
| C18 | H32 | 1.092156 |
| C18 | H30 | 1.090664 |
| C20 | C22 | 1.389011 |
| C21 | C22 | 1.385831 |
| C22 | H33 | 1.080248 |
| C23 | H34 | 1.089298 |
| C23 | H36 | 1.089639 |
| C23 | H35 | 1.085399 |
| C24 | H38 | 1.092072 |
| C24 | H37 | 1.092111 |
| C24 | H39 | 1.088287 |
| C25 | H41 | 1.089703 |
| C25 | H40 | 1.089470 |
| C25 | H42 | 1.086643 |
| C26 | H45 | 1.086384 |
| C26 | H43 | 1.089586 |
| C26 | H44 | 1.089714 |
Solvation input
| CPCM Dielectric | -0.04099995Eh |
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 | -1274.93453429 | Eh |
| Nuclear Repulsion | 2406.71053913 | Eh |
| Electronic Energy | -3681.64507342 | Eh |
| One Electron Energy | -6525.94471175 | Eh |
| Two Electron Energy | 2844.29963833 | Eh |
| Potential Energy | -2544.66710073 | Eh |
| Kinetic Energy | 1269.73256644 | Eh |
| Virial Ratio | 2.00409690 | |
| Dispersion correction | -0.021411719 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.86512 | 10.98721 | -0.87791 |
| y | 7.57179 | -7.47128 | 0.10051 |
| z | 4.98140 | -4.07748 | 0.90392 |
| μ [Debye] | 3.21303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93453429 | Eh |
| Final Single Point Energy | -1274.95594601 | |
| CPCM Dielectric | -0.04099995 | Eh |
| Nuclear Repulsion | 2406.71053913 | Eh |
| Dispersion correction | -0.021411719 | Eh |
Report data
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