GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF6_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429330 |
| 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 | 1.339124 |
| O1 | C12 | 1.367978 |
| O2 | C23 | 1.418474 |
| O2 | C17 | 1.331596 |
| O3 | C17 | 1.197571 |
| O4 | N7 | 1.357779 |
| O4 | C24 | 1.409034 |
| O5 | C25 | 1.420136 |
| O5 | C20 | 1.323364 |
| O6 | C21 | 1.323115 |
| O6 | C26 | 1.419058 |
| N7 | C14 | 1.271519 |
| N8 | C19 | 1.314198 |
| N8 | C20 | 1.326577 |
| N9 | C21 | 1.323565 |
| N9 | C19 | 1.313666 |
| C10 | C13 | 1.392432 |
| C10 | C11 | 1.398080 |
| C10 | C14 | 1.477399 |
| C11 | C17 | 1.493979 |
| C11 | C12 | 1.393644 |
| C12 | C15 | 1.383358 |
| C13 | C16 | 1.382452 |
| C13 | H27 | 1.082126 |
| C14 | C18 | 1.499223 |
| C15 | C16 | 1.383656 |
| C15 | H28 | 1.081509 |
| C16 | H29 | 1.081565 |
| C18 | H30 | 1.090124 |
| C18 | H32 | 1.086922 |
| C18 | H31 | 1.091411 |
| C20 | C22 | 1.386215 |
| C21 | C22 | 1.391163 |
| C22 | H33 | 1.079125 |
| C23 | H34 | 1.090619 |
| C23 | H36 | 1.086794 |
| C23 | H35 | 1.091044 |
| C24 | H37 | 1.093243 |
| C24 | H38 | 1.088489 |
| C24 | H39 | 1.091962 |
| C25 | H42 | 1.087210 |
| C25 | H41 | 1.090546 |
| C25 | H40 | 1.089216 |
| C26 | H45 | 1.086998 |
| C26 | H43 | 1.090097 |
| C26 | H44 | 1.090237 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91648980 | Eh |
| Nuclear Repulsion | 2485.20644624 | Eh |
| Electronic Energy | -3760.12293604 | Eh |
| One Electron Energy | -6681.07745940 | Eh |
| Two Electron Energy | 2920.95452336 | Eh |
| Potential Energy | -2544.76090564 | Eh |
| Kinetic Energy | 1269.84441583 | Eh |
| Virial Ratio | 2.00399425 | |
| Dispersion correction | -0.023641823 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.96790 | 10.15664 | -0.81126 |
| y | 7.89682 | -7.97717 | -0.08034 |
| z | -5.21391 | 4.20725 | -1.00666 |
| μ [Debye] | 3.29255 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9164898 | Eh |
| Final Single Point Energy | -1274.94013163 | |
| Nuclear Repulsion | 2485.20644624 | Eh |
| Dispersion correction | -0.023641823 | Eh |
Report data
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