GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF74_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429321 |
| 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 | 1.368868 |
| O1 | C19 | 1.342441 |
| O2 | C17 | 1.329371 |
| O2 | C23 | 1.420850 |
| O3 | C17 | 1.199918 |
| O4 | N7 | 1.362393 |
| O4 | C24 | 1.407849 |
| O5 | C25 | 1.418055 |
| O5 | C20 | 1.324169 |
| O6 | C26 | 1.417697 |
| O6 | C21 | 1.324925 |
| N7 | C14 | 1.271250 |
| N8 | C19 | 1.312698 |
| N8 | C20 | 1.323239 |
| N9 | C21 | 1.325303 |
| N9 | C19 | 1.313120 |
| C10 | C11 | 1.400442 |
| C10 | C13 | 1.390011 |
| C10 | C14 | 1.482292 |
| C11 | C17 | 1.489497 |
| C11 | C12 | 1.390455 |
| C12 | C15 | 1.383107 |
| C13 | H27 | 1.080878 |
| C13 | C16 | 1.385316 |
| C14 | C18 | 1.500270 |
| C15 | H28 | 1.081476 |
| C15 | C16 | 1.383049 |
| C16 | H29 | 1.081800 |
| C18 | H31 | 1.087657 |
| C18 | H30 | 1.091645 |
| C18 | H32 | 1.089908 |
| C20 | C22 | 1.390100 |
| C21 | C22 | 1.386397 |
| C22 | H33 | 1.078974 |
| C23 | H34 | 1.090624 |
| C23 | H35 | 1.090053 |
| C23 | H36 | 1.086258 |
| C24 | H39 | 1.092587 |
| C24 | H37 | 1.088700 |
| C24 | H38 | 1.092857 |
| C25 | H41 | 1.090373 |
| C25 | H42 | 1.090188 |
| C25 | H40 | 1.087138 |
| C26 | H45 | 1.090516 |
| C26 | H43 | 1.090287 |
| C26 | H44 | 1.086999 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91770210 | Eh |
| Nuclear Repulsion | 2416.19136352 | Eh |
| Electronic Energy | -3691.10906561 | Eh |
| One Electron Energy | -6543.13336234 | Eh |
| Two Electron Energy | 2852.02429673 | Eh |
| Potential Energy | -2544.76006268 | Eh |
| Kinetic Energy | 1269.84236058 | Eh |
| Virial Ratio | 2.00399683 | |
| Dispersion correction | -0.021542251 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.77154 | 13.87968 | -0.89187 |
| y | 1.02391 | -1.18340 | -0.15949 |
| z | -2.80194 | 2.90286 | 0.10091 |
| μ [Debye] | 2.31715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.9177021 | Eh |
| Final Single Point Energy | -1274.93924435 | |
| Nuclear Repulsion | 2416.19136352 | Eh |
| Dispersion correction | -0.021542251 | Eh |
Report data
This HTML file
