GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF83_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429355 |
| 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 | 1.345328 |
| O1 | C12 | 1.377090 |
| O2 | C17 | 1.319190 |
| O2 | C23 | 1.431465 |
| O3 | C17 | 1.207525 |
| O4 | N7 | 1.365198 |
| O4 | C24 | 1.415865 |
| O5 | C20 | 1.323743 |
| O5 | C25 | 1.425988 |
| O6 | C21 | 1.323937 |
| O6 | C26 | 1.424989 |
| N7 | C14 | 1.275284 |
| N8 | C20 | 1.328657 |
| N8 | C19 | 1.311701 |
| N9 | C21 | 1.326775 |
| N9 | C19 | 1.314744 |
| C10 | C11 | 1.401590 |
| C10 | C13 | 1.390504 |
| C10 | C14 | 1.482638 |
| C11 | C17 | 1.488603 |
| C11 | C12 | 1.389556 |
| C12 | C15 | 1.382716 |
| C13 | C16 | 1.386778 |
| C13 | H27 | 1.081042 |
| C14 | C18 | 1.496358 |
| C15 | H28 | 1.081932 |
| C15 | C16 | 1.383603 |
| C16 | H29 | 1.081457 |
| C18 | H30 | 1.091085 |
| C18 | H32 | 1.087775 |
| C18 | H31 | 1.092326 |
| C20 | C22 | 1.386006 |
| C21 | C22 | 1.388698 |
| C22 | H33 | 1.080205 |
| C23 | H36 | 1.089635 |
| C23 | H35 | 1.085615 |
| C23 | H34 | 1.089502 |
| C24 | H39 | 1.092033 |
| C24 | H38 | 1.092150 |
| C24 | H37 | 1.088436 |
| C25 | H40 | 1.086730 |
| C25 | H41 | 1.089584 |
| C25 | H42 | 1.089698 |
| C26 | H43 | 1.089559 |
| C26 | H44 | 1.086737 |
| C26 | H45 | 1.089743 |
Solvation input
| CPCM Dielectric | -0.04123956Eh |
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 | -1274.93447833 | Eh |
| Nuclear Repulsion | 2398.50727867 | Eh |
| Electronic Energy | -3673.44175700 | Eh |
| One Electron Energy | -6509.49108682 | Eh |
| Two Electron Energy | 2836.04932982 | Eh |
| Potential Energy | -2544.66802350 | Eh |
| Kinetic Energy | 1269.73354517 | Eh |
| Virial Ratio | 2.00409608 | |
| Dispersion correction | -0.021247647 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.24236 | 12.03808 | -1.20427 |
| y | 6.74194 | -6.89951 | -0.15756 |
| z | -0.06314 | -0.25508 | -0.31822 |
| μ [Debye] | 3.19131 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93447833 | Eh |
| Final Single Point Energy | -1274.95572597 | |
| CPCM Dielectric | -0.04123956 | Eh |
| Nuclear Repulsion | 2398.50727867 | Eh |
| Dispersion correction | -0.021247647 | Eh |
Report data
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