GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF55_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429369 |
| 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 | 1.346782 |
| O1 | C12 | 1.379144 |
| O2 | C23 | 1.430870 |
| O2 | C17 | 1.315914 |
| O3 | C17 | 1.208051 |
| O4 | C24 | 1.415501 |
| O4 | N7 | 1.365028 |
| O5 | C20 | 1.324647 |
| O5 | C25 | 1.425946 |
| O6 | C21 | 1.324309 |
| O6 | C26 | 1.425415 |
| N7 | C14 | 1.275291 |
| N8 | C20 | 1.327699 |
| N8 | C19 | 1.311666 |
| N9 | C21 | 1.326956 |
| N9 | C19 | 1.314317 |
| C10 | C14 | 1.482242 |
| C10 | C13 | 1.390161 |
| C10 | C11 | 1.401233 |
| C11 | C12 | 1.390903 |
| C11 | C17 | 1.489023 |
| C12 | C15 | 1.382725 |
| C13 | H27 | 1.081085 |
| C13 | C16 | 1.386349 |
| C14 | C18 | 1.496749 |
| C15 | H28 | 1.081984 |
| C15 | C16 | 1.383876 |
| C16 | H29 | 1.081449 |
| C18 | H32 | 1.090125 |
| C18 | H31 | 1.087469 |
| C18 | H30 | 1.091902 |
| C20 | C22 | 1.386522 |
| C21 | C22 | 1.388788 |
| C22 | H33 | 1.080057 |
| C23 | H34 | 1.089193 |
| C23 | H36 | 1.089248 |
| C23 | H35 | 1.085622 |
| C24 | H38 | 1.088348 |
| C24 | H37 | 1.091922 |
| C24 | H39 | 1.092151 |
| C25 | H42 | 1.086716 |
| C25 | H40 | 1.089764 |
| C25 | H41 | 1.089752 |
| C26 | H43 | 1.086694 |
| C26 | H44 | 1.089787 |
| C26 | H45 | 1.089607 |
Solvation input
| CPCM Dielectric | -0.04062861Eh |
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 | -1274.93329527 | Eh |
| Nuclear Repulsion | 2429.48526148 | Eh |
| Electronic Energy | -3704.41855674 | Eh |
| One Electron Energy | -6570.72528304 | Eh |
| Two Electron Energy | 2866.30672630 | Eh |
| Potential Energy | -2544.67758397 | Eh |
| Kinetic Energy | 1269.74428870 | Eh |
| Virial Ratio | 2.00408665 | |
| Dispersion correction | -0.022240058 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.38487 | 9.01004 | 0.62517 |
| y | 7.28626 | -7.41371 | -0.12745 |
| z | -3.81646 | 2.23611 | -1.58036 |
| μ [Debye] | 4.33197 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93329527 | Eh |
| Final Single Point Energy | -1274.95553533 | |
| CPCM Dielectric | -0.04062861 | Eh |
| Nuclear Repulsion | 2429.48526148 | Eh |
| Dispersion correction | -0.022240058 | Eh |
Report data
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