GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF53_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429449 |
| 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 | 1.343739 |
| O1 | C12 | 1.368026 |
| O2 | C17 | 1.329965 |
| O2 | C23 | 1.420714 |
| O3 | C17 | 1.200168 |
| O4 | C24 | 1.407727 |
| O4 | N7 | 1.362446 |
| O5 | C20 | 1.324425 |
| O5 | C25 | 1.417681 |
| O6 | C21 | 1.325022 |
| O6 | C26 | 1.417304 |
| N7 | C14 | 1.271449 |
| N8 | C20 | 1.323595 |
| N8 | C19 | 1.312378 |
| N9 | C19 | 1.312640 |
| N9 | C21 | 1.324463 |
| C10 | C11 | 1.401157 |
| C10 | C14 | 1.482493 |
| C10 | C13 | 1.390689 |
| C11 | C17 | 1.489641 |
| C11 | C12 | 1.392957 |
| C12 | C15 | 1.382968 |
| C13 | C16 | 1.384494 |
| C13 | H27 | 1.080756 |
| C14 | C18 | 1.500704 |
| C15 | H28 | 1.081388 |
| C15 | C16 | 1.382916 |
| C16 | H29 | 1.081807 |
| C18 | H31 | 1.087871 |
| C18 | H32 | 1.091724 |
| C18 | H30 | 1.089920 |
| C20 | C22 | 1.389685 |
| C21 | C22 | 1.386472 |
| C22 | H33 | 1.078880 |
| C23 | H35 | 1.090649 |
| C23 | H34 | 1.090031 |
| C23 | H36 | 1.086244 |
| C24 | H38 | 1.088672 |
| C24 | H37 | 1.092916 |
| C24 | H39 | 1.092570 |
| C25 | H41 | 1.090365 |
| C25 | H42 | 1.087166 |
| C25 | H40 | 1.090280 |
| C26 | H44 | 1.087212 |
| C26 | H45 | 1.090824 |
| C26 | H43 | 1.090740 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91724031 | Eh |
| Nuclear Repulsion | 2429.74009139 | Eh |
| Electronic Energy | -3704.65733170 | Eh |
| One Electron Energy | -6570.24537354 | Eh |
| Two Electron Energy | 2865.58804184 | Eh |
| Potential Energy | -2544.75910744 | Eh |
| Kinetic Energy | 1269.84186713 | Eh |
| Virial Ratio | 2.00399685 | |
| Dispersion correction | -0.021871312 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.15426 | 10.37100 | -0.78325 |
| y | 9.09873 | -8.80959 | 0.28913 |
| z | 5.24827 | -4.73256 | 0.51571 |
| μ [Debye] | 2.49439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91724031 | Eh |
| Final Single Point Energy | -1274.93911162 | |
| Nuclear Repulsion | 2429.74009139 | Eh |
| Dispersion correction | -0.021871312 | Eh |
Report data
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