GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429257 |
| 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 | 1.346295 |
| O1 | C12 | 1.379096 |
| O2 | C17 | 1.318710 |
| O2 | C23 | 1.430324 |
| O3 | C17 | 1.207033 |
| O4 | N7 | 1.358407 |
| O4 | C24 | 1.417507 |
| O5 | C20 | 1.323936 |
| O5 | C25 | 1.425107 |
| O6 | C21 | 1.323700 |
| O6 | C26 | 1.426698 |
| N7 | C14 | 1.275363 |
| N8 | C19 | 1.314928 |
| N8 | C20 | 1.327191 |
| N9 | C19 | 1.311000 |
| N9 | C21 | 1.328827 |
| C10 | C13 | 1.391952 |
| C10 | C11 | 1.400218 |
| C10 | C14 | 1.476615 |
| C11 | C17 | 1.493714 |
| C11 | C12 | 1.386163 |
| C12 | C15 | 1.383097 |
| C13 | C16 | 1.386188 |
| C13 | H27 | 1.081658 |
| C14 | C18 | 1.493700 |
| C15 | H28 | 1.081946 |
| C15 | C16 | 1.384196 |
| C16 | H29 | 1.081347 |
| C18 | H32 | 1.087806 |
| C18 | H31 | 1.087869 |
| C18 | H30 | 1.092166 |
| C20 | C22 | 1.388740 |
| C21 | C22 | 1.386061 |
| C22 | H33 | 1.080130 |
| C23 | H36 | 1.088522 |
| C23 | H35 | 1.089237 |
| C23 | H34 | 1.084926 |
| C24 | H37 | 1.093052 |
| C24 | H38 | 1.092201 |
| C24 | H39 | 1.088498 |
| C25 | H42 | 1.089354 |
| C25 | H40 | 1.089501 |
| C25 | H41 | 1.086606 |
| C26 | H43 | 1.086442 |
| C26 | H45 | 1.089300 |
| C26 | H44 | 1.089467 |
Solvation input
| CPCM Dielectric | -0.04431475Eh |
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 | -1274.93452666 | Eh |
| Nuclear Repulsion | 2421.36622150 | Eh |
| Electronic Energy | -3696.30074816 | Eh |
| One Electron Energy | -6555.94014558 | Eh |
| Two Electron Energy | 2859.63939742 | Eh |
| Potential Energy | -2544.68801099 | Eh |
| Kinetic Energy | 1269.75348433 | Eh |
| Virial Ratio | 2.00408035 | |
| Dispersion correction | -0.021310616 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.77898 | 11.46554 | -1.31344 |
| y | 4.03115 | -4.93472 | -0.90357 |
| z | -1.00739 | 1.63723 | 0.62984 |
| μ [Debye] | 4.35697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93452666 | Eh |
| Final Single Point Energy | -1274.95583728 | |
| CPCM Dielectric | -0.04431475 | Eh |
| Nuclear Repulsion | 2421.3662215 | Eh |
| Dispersion correction | -0.021310616 | Eh |
Report data
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