GENERAL INFO
| Title: | pyriminobac_methyl_Z_CONF71_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/246969 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N3O6 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.376594 |
| O1 | C19 | 1.345599 |
| O2 | C23 | 1.431662 |
| O2 | C17 | 1.319277 |
| O3 | C17 | 1.207290 |
| O4 | C24 | 1.415587 |
| O4 | N7 | 1.364912 |
| O5 | C25 | 1.425178 |
| O5 | C20 | 1.323816 |
| O6 | C26 | 1.426024 |
| O6 | C21 | 1.324040 |
| N7 | C14 | 1.275499 |
| N8 | C20 | 1.326873 |
| N8 | C19 | 1.315164 |
| N9 | C21 | 1.328842 |
| N9 | C19 | 1.311720 |
| C10 | C14 | 1.482346 |
| C10 | C11 | 1.402083 |
| C10 | C13 | 1.390561 |
| C11 | C17 | 1.489563 |
| C11 | C12 | 1.388803 |
| C12 | C15 | 1.383554 |
| C13 | C16 | 1.386812 |
| C13 | H27 | 1.081001 |
| C14 | C18 | 1.496478 |
| C15 | C16 | 1.383128 |
| C15 | H28 | 1.081889 |
| C16 | H29 | 1.081440 |
| C18 | H30 | 1.092085 |
| C18 | H32 | 1.090873 |
| C18 | H31 | 1.087473 |
| C20 | C22 | 1.388805 |
| C21 | C22 | 1.385572 |
| C22 | H33 | 1.080256 |
| C23 | H34 | 1.089588 |
| C23 | H35 | 1.089462 |
| C23 | H36 | 1.085658 |
| C24 | H37 | 1.092304 |
| C24 | H38 | 1.091979 |
| C24 | H39 | 1.088357 |
| C25 | H41 | 1.089667 |
| C25 | H40 | 1.089663 |
| C25 | H42 | 1.086599 |
| C26 | H45 | 1.089873 |
| C26 | H43 | 1.089401 |
| C26 | H44 | 1.086724 |
Solvation input
| CPCM Dielectric | -0.04126339Eh |
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 | -1274.93419648 | Eh |
| Nuclear Repulsion | 2387.86697489 | Eh |
| Electronic Energy | -3662.80117137 | Eh |
| One Electron Energy | -6488.09428145 | Eh |
| Two Electron Energy | 2825.29311008 | Eh |
| Potential Energy | -2544.66269943 | Eh |
| Kinetic Energy | 1269.72850295 | Eh |
| Virial Ratio | 2.00409985 | |
| Dispersion correction | -0.021069162 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.59473 | 13.55510 | -1.03962 |
| y | 1.40140 | -1.98674 | -0.58534 |
| z | -1.68011 | 1.95628 | 0.27617 |
| μ [Debye] | 3.11276 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93419648 | Eh |
| CPCM Dielectric | -0.04126339 | Eh |
| Nuclear Repulsion | 2387.86697489 | Eh |
| Dispersion correction | -0.021069162 | Eh |
Report data
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