GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF84_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429435 |
| 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 | 1.341904 |
| O1 | C12 | 1.368732 |
| O2 | C23 | 1.421067 |
| O2 | C17 | 1.329100 |
| O3 | C17 | 1.199537 |
| O4 | N7 | 1.361416 |
| O4 | C24 | 1.408000 |
| O5 | C25 | 1.417808 |
| O5 | C20 | 1.324465 |
| O6 | C21 | 1.324104 |
| O6 | C26 | 1.417940 |
| N7 | C14 | 1.271822 |
| N8 | C19 | 1.313080 |
| N8 | C20 | 1.325864 |
| N9 | C19 | 1.313327 |
| N9 | C21 | 1.323541 |
| C10 | C11 | 1.400191 |
| C10 | C14 | 1.482086 |
| C10 | C13 | 1.390427 |
| C11 | C17 | 1.490330 |
| C11 | C12 | 1.389692 |
| C12 | C15 | 1.383099 |
| C13 | H27 | 1.080773 |
| C13 | C16 | 1.385276 |
| C14 | C18 | 1.500141 |
| C15 | H28 | 1.081421 |
| C15 | C16 | 1.382885 |
| C16 | H29 | 1.081733 |
| C18 | H30 | 1.090130 |
| C18 | H31 | 1.087476 |
| C18 | H32 | 1.091483 |
| C20 | C22 | 1.386412 |
| C21 | C22 | 1.390017 |
| C22 | H33 | 1.079000 |
| C23 | H34 | 1.090788 |
| C23 | H35 | 1.086295 |
| C23 | H36 | 1.090025 |
| C24 | H38 | 1.088689 |
| C24 | H39 | 1.092554 |
| C24 | H37 | 1.092881 |
| C25 | H42 | 1.087251 |
| C25 | H40 | 1.090529 |
| C25 | H41 | 1.090434 |
| C26 | H44 | 1.090370 |
| C26 | H45 | 1.087184 |
| C26 | H43 | 1.090299 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91791851 | Eh |
| Nuclear Repulsion | 2407.05715100 | Eh |
| Electronic Energy | -3681.97506951 | Eh |
| One Electron Energy | -6524.82854803 | Eh |
| Two Electron Energy | 2842.85347852 | Eh |
| Potential Energy | -2544.75649071 | Eh |
| Kinetic Energy | 1269.83857221 | Eh |
| Virial Ratio | 2.00399999 | |
| Dispersion correction | -0.021357330 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.41373 | 12.53314 | -0.88059 |
| y | -0.90251 | 0.85721 | -0.04530 |
| z | 6.64303 | -6.59300 | 0.05003 |
| μ [Debye] | 2.24484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91791851 | Eh |
| Final Single Point Energy | -1274.93927584 | |
| Nuclear Repulsion | 2407.057151 | Eh |
| Dispersion correction | -0.021357330 | Eh |
Report data
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