GENERAL INFO
| Title: | pyriminobac-methyl_E_CONF70_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429362 |
| 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 | 1.345941 |
| O1 | C12 | 1.378287 |
| O2 | C23 | 1.432013 |
| O2 | C17 | 1.317232 |
| O3 | C17 | 1.207521 |
| O4 | N7 | 1.364866 |
| O4 | C24 | 1.415766 |
| O5 | C20 | 1.324047 |
| O5 | C25 | 1.425675 |
| O6 | C26 | 1.425109 |
| O6 | C21 | 1.324144 |
| N7 | C14 | 1.275470 |
| N8 | C19 | 1.311563 |
| N8 | C20 | 1.328811 |
| N9 | C19 | 1.315044 |
| N9 | C21 | 1.326893 |
| C10 | C14 | 1.481730 |
| C10 | C13 | 1.390358 |
| C10 | C11 | 1.400540 |
| C11 | C12 | 1.388919 |
| C11 | C17 | 1.489600 |
| C12 | C15 | 1.383201 |
| C13 | H27 | 1.081083 |
| C13 | C16 | 1.387011 |
| C14 | C18 | 1.497128 |
| C15 | C16 | 1.383503 |
| C15 | H28 | 1.081971 |
| C16 | H29 | 1.081434 |
| C18 | H32 | 1.090291 |
| C18 | H30 | 1.087454 |
| C18 | H31 | 1.092009 |
| C20 | C22 | 1.385961 |
| C21 | C22 | 1.388684 |
| C22 | H33 | 1.080145 |
| C23 | H35 | 1.085555 |
| C23 | H34 | 1.089324 |
| C23 | H36 | 1.089310 |
| C24 | H39 | 1.092076 |
| C24 | H37 | 1.092150 |
| C24 | H38 | 1.088272 |
| C25 | H40 | 1.086616 |
| C25 | H41 | 1.089767 |
| C25 | H42 | 1.089590 |
| C26 | H43 | 1.086629 |
| C26 | H44 | 1.089625 |
| C26 | H45 | 1.089759 |
Solvation input
| CPCM Dielectric | -0.04073013Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.93406326 | Eh |
| Nuclear Repulsion | 2408.74921619 | Eh |
| Electronic Energy | -3683.68327945 | Eh |
| One Electron Energy | -6529.30443688 | Eh |
| Two Electron Energy | 2845.62115743 | Eh |
| Potential Energy | -2544.66771223 | Eh |
| Kinetic Energy | 1269.73364897 | Eh |
| Virial Ratio | 2.00409567 | |
| Dispersion correction | -0.021610640 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.78416 | 9.43933 | 0.65517 |
| y | -2.73959 | 1.12498 | -1.61461 |
| z | 6.63147 | -6.65995 | -0.02848 |
| μ [Debye] | 4.42961 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93406326 | Eh |
| Final Single Point Energy | -1274.9556739 | |
| CPCM Dielectric | -0.04073013 | Eh |
| Nuclear Repulsion | 2408.74921619 | Eh |
| Dispersion correction | -0.021610640 | Eh |
Report data
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