GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429276 |
| 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 | 1.377833 |
| O1 | C19 | 1.346307 |
| O2 | C17 | 1.318295 |
| O2 | C23 | 1.428680 |
| O3 | C17 | 1.207796 |
| O4 | C24 | 1.417688 |
| O4 | N7 | 1.359730 |
| O5 | C20 | 1.323304 |
| O5 | C25 | 1.426538 |
| O6 | C21 | 1.323452 |
| O6 | C26 | 1.425704 |
| N7 | C14 | 1.275337 |
| N8 | C20 | 1.329735 |
| N8 | C19 | 1.311552 |
| N9 | C21 | 1.327180 |
| N9 | C19 | 1.314449 |
| C10 | C13 | 1.392710 |
| C10 | C14 | 1.477163 |
| C10 | C11 | 1.400401 |
| C11 | C12 | 1.392848 |
| C11 | C17 | 1.493318 |
| C12 | C15 | 1.382673 |
| C13 | H27 | 1.081829 |
| C13 | C16 | 1.384293 |
| C14 | C18 | 1.494383 |
| C15 | C16 | 1.385165 |
| C15 | H28 | 1.081954 |
| C16 | H29 | 1.081355 |
| C18 | H32 | 1.087148 |
| C18 | H30 | 1.092168 |
| C18 | H31 | 1.089420 |
| C20 | C22 | 1.386084 |
| C21 | C22 | 1.389054 |
| C22 | H33 | 1.080453 |
| C23 | H35 | 1.090233 |
| C23 | H36 | 1.085791 |
| C23 | H34 | 1.090619 |
| C24 | H39 | 1.091861 |
| C24 | H37 | 1.087904 |
| C24 | H38 | 1.092873 |
| C25 | H41 | 1.089561 |
| C25 | H40 | 1.090009 |
| C25 | H42 | 1.086706 |
| C26 | H45 | 1.089762 |
| C26 | H43 | 1.089965 |
| C26 | H44 | 1.086679 |
Solvation input
| CPCM Dielectric | -0.04466880Eh |
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 | -1274.93274872 | Eh |
| Nuclear Repulsion | 2488.63939183 | Eh |
| Electronic Energy | -3763.57214054 | Eh |
| One Electron Energy | -6689.89540192 | Eh |
| Two Electron Energy | 2926.32326138 | Eh |
| Potential Energy | -2544.67220727 | Eh |
| Kinetic Energy | 1269.73945856 | Eh |
| Virial Ratio | 2.00409004 | |
| Dispersion correction | -0.023912922 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.98941 | 8.95187 | -1.03754 |
| y | 8.97395 | -8.94020 | 0.03375 |
| z | 4.83266 | -2.83122 | 2.00144 |
| μ [Debye] | 5.73084 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93274872 | Eh |
| Final Single Point Energy | -1274.95666164 | |
| CPCM Dielectric | -0.0446688 | Eh |
| Nuclear Repulsion | 2488.63939183 | Eh |
| Dispersion correction | -0.023912922 | Eh |
Report data
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