GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF14_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429461 |
| 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 | 1.339186 |
| O1 | C12 | 1.366912 |
| O2 | C23 | 1.421158 |
| O2 | C17 | 1.331506 |
| O3 | C17 | 1.199283 |
| O4 | C24 | 1.407560 |
| O4 | N7 | 1.362702 |
| O5 | C25 | 1.419293 |
| O5 | C20 | 1.323037 |
| O6 | C26 | 1.420351 |
| O6 | C21 | 1.323097 |
| N7 | C14 | 1.271427 |
| N8 | C20 | 1.323663 |
| N8 | C19 | 1.312938 |
| N9 | C21 | 1.326524 |
| N9 | C19 | 1.314190 |
| C10 | C14 | 1.483418 |
| C10 | C11 | 1.400058 |
| C10 | C13 | 1.391726 |
| C11 | C17 | 1.489255 |
| C11 | C12 | 1.394974 |
| C12 | C15 | 1.383263 |
| C13 | C16 | 1.382966 |
| C13 | H27 | 1.080675 |
| C14 | C18 | 1.500425 |
| C15 | C16 | 1.383249 |
| C15 | H28 | 1.081553 |
| C16 | H29 | 1.081709 |
| C18 | H30 | 1.091672 |
| C18 | H32 | 1.089800 |
| C18 | H31 | 1.087680 |
| C20 | C22 | 1.391006 |
| C21 | C22 | 1.386592 |
| C22 | H33 | 1.079042 |
| C23 | H34 | 1.090515 |
| C23 | H36 | 1.090475 |
| C23 | H35 | 1.086528 |
| C24 | H39 | 1.092831 |
| C24 | H37 | 1.088835 |
| C24 | H38 | 1.092962 |
| C25 | H42 | 1.087037 |
| C25 | H40 | 1.090246 |
| C25 | H41 | 1.090346 |
| C26 | H45 | 1.087077 |
| C26 | H43 | 1.089721 |
| C26 | H44 | 1.090490 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91745069 | Eh |
| Nuclear Repulsion | 2463.96772539 | Eh |
| Electronic Energy | -3738.88517608 | Eh |
| One Electron Energy | -6638.38230671 | Eh |
| Two Electron Energy | 2899.49713063 | Eh |
| Potential Energy | -2544.75114273 | Eh |
| Kinetic Energy | 1269.83369204 | Eh |
| Virial Ratio | 2.00400348 | |
| Dispersion correction | -0.023274812 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.38365 | 8.96772 | -0.41593 |
| y | 10.59629 | -10.13463 | 0.46165 |
| z | 6.28207 | -5.50767 | 0.77439 |
| μ [Debye] | 2.52369 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91745069 | Eh |
| Final Single Point Energy | -1274.9407255 | |
| Nuclear Repulsion | 2463.96772539 | Eh |
| Dispersion correction | -0.023274812 | Eh |
Report data
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