GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429273 |
| 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 | 1.345787 |
| O1 | C12 | 1.378389 |
| O2 | C23 | 1.431713 |
| O2 | C17 | 1.318895 |
| O3 | C17 | 1.206842 |
| O4 | N7 | 1.360040 |
| O4 | C24 | 1.416979 |
| O5 | C25 | 1.426367 |
| O5 | C20 | 1.323169 |
| O6 | C21 | 1.323393 |
| O6 | C26 | 1.425237 |
| N7 | C14 | 1.275352 |
| N8 | C20 | 1.329298 |
| N8 | C19 | 1.311285 |
| N9 | C19 | 1.314699 |
| N9 | C21 | 1.327148 |
| C10 | C14 | 1.477061 |
| C10 | C13 | 1.391926 |
| C10 | C11 | 1.399643 |
| C11 | C12 | 1.392096 |
| C11 | C17 | 1.494794 |
| C12 | C15 | 1.382920 |
| C13 | H27 | 1.081915 |
| C13 | C16 | 1.384616 |
| C14 | C18 | 1.493977 |
| C15 | C16 | 1.384909 |
| C15 | H28 | 1.081880 |
| C16 | H29 | 1.081289 |
| C18 | H32 | 1.086657 |
| C18 | H30 | 1.091790 |
| C18 | H31 | 1.090224 |
| C20 | C22 | 1.385814 |
| C21 | C22 | 1.389142 |
| C22 | H33 | 1.080228 |
| C23 | H34 | 1.090035 |
| C23 | H36 | 1.085550 |
| C23 | H35 | 1.089992 |
| C24 | H39 | 1.092474 |
| C24 | H38 | 1.088101 |
| C24 | H37 | 1.091948 |
| C25 | H42 | 1.086566 |
| C25 | H41 | 1.089667 |
| C25 | H40 | 1.089672 |
| C26 | H44 | 1.089683 |
| C26 | H45 | 1.086575 |
| C26 | H43 | 1.089604 |
Solvation input
| CPCM Dielectric | -0.04106739Eh |
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 | -1274.93231010 | Eh |
| Nuclear Repulsion | 2480.54906087 | Eh |
| Electronic Energy | -3755.48137097 | Eh |
| One Electron Energy | -6673.96206630 | Eh |
| Two Electron Energy | 2918.48069533 | Eh |
| Potential Energy | -2544.68290136 | Eh |
| Kinetic Energy | 1269.75059126 | Eh |
| Virial Ratio | 2.00408090 | |
| Dispersion correction | -0.023441939 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.77681 | 8.29844 | -0.47837 |
| y | 7.91294 | -8.28865 | -0.37571 |
| z | 0.13222 | -0.26850 | -0.13628 |
| μ [Debye] | 1.58443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9323101 | Eh |
| Final Single Point Energy | -1274.95575204 | |
| CPCM Dielectric | -0.04106739 | Eh |
| Nuclear Repulsion | 2480.54906087 | Eh |
| Dispersion correction | -0.023441939 | Eh |
Report data
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