GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF85_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429434 |
| 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 | C12 | 1.369100 |
| O1 | C19 | 1.342256 |
| O2 | C17 | 1.330110 |
| O2 | C23 | 1.421023 |
| O3 | C17 | 1.199748 |
| O4 | C24 | 1.408113 |
| O4 | N7 | 1.361512 |
| O5 | C25 | 1.418203 |
| O5 | C20 | 1.324404 |
| O6 | C26 | 1.417987 |
| O6 | C21 | 1.324741 |
| N7 | C14 | 1.271935 |
| N8 | C19 | 1.313002 |
| N8 | C20 | 1.323585 |
| N9 | C21 | 1.324651 |
| N9 | C19 | 1.312780 |
| C10 | C13 | 1.390979 |
| C10 | C14 | 1.481907 |
| C10 | C11 | 1.400944 |
| C11 | C17 | 1.490260 |
| C11 | C12 | 1.390769 |
| C12 | C15 | 1.383075 |
| C13 | H27 | 1.080720 |
| C13 | C16 | 1.384508 |
| C14 | C18 | 1.500361 |
| C15 | H28 | 1.081600 |
| C15 | C16 | 1.382875 |
| C16 | H29 | 1.081789 |
| C18 | H31 | 1.087646 |
| C18 | H30 | 1.091509 |
| C18 | H32 | 1.089945 |
| C20 | C22 | 1.389970 |
| C21 | C22 | 1.386752 |
| C22 | H33 | 1.079002 |
| C23 | H36 | 1.090736 |
| C23 | H34 | 1.090039 |
| C23 | H35 | 1.086247 |
| C24 | H39 | 1.092567 |
| C24 | H37 | 1.088688 |
| C24 | H38 | 1.092871 |
| C25 | H42 | 1.090443 |
| C25 | H40 | 1.090208 |
| C25 | H41 | 1.087116 |
| C26 | H45 | 1.090472 |
| C26 | H43 | 1.087012 |
| C26 | H44 | 1.090415 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91779649 | Eh |
| Nuclear Repulsion | 2417.23750184 | Eh |
| Electronic Energy | -3692.15529833 | Eh |
| One Electron Energy | -6545.20275088 | Eh |
| Two Electron Energy | 2853.04745256 | Eh |
| Potential Energy | -2544.75569386 | Eh |
| Kinetic Energy | 1269.83789737 | Eh |
| Virial Ratio | 2.00400043 | |
| Dispersion correction | -0.021613830 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.76053 | 13.84516 | -0.91537 |
| y | 1.08714 | -1.25037 | -0.16323 |
| z | -2.89311 | 2.99025 | 0.09714 |
| μ [Debye] | 2.37625 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91779649 | Eh |
| Final Single Point Energy | -1274.93941032 | |
| Nuclear Repulsion | 2417.23750184 | Eh |
| Dispersion correction | -0.021613830 | Eh |
Report data
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