GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429277 |
| 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 | 1.345767 |
| O1 | C12 | 1.377567 |
| O2 | C23 | 1.432306 |
| O2 | C17 | 1.319350 |
| O3 | C17 | 1.206532 |
| O4 | N7 | 1.360504 |
| O4 | C24 | 1.416354 |
| O5 | C20 | 1.323399 |
| O5 | C25 | 1.427074 |
| O6 | C21 | 1.323202 |
| O6 | C26 | 1.425406 |
| N7 | C14 | 1.274999 |
| N8 | C19 | 1.311289 |
| N8 | C20 | 1.329520 |
| N9 | C19 | 1.314438 |
| N9 | C21 | 1.327230 |
| C10 | C14 | 1.477649 |
| C10 | C13 | 1.391425 |
| C10 | C11 | 1.400137 |
| C11 | C12 | 1.393929 |
| C11 | C17 | 1.494522 |
| C12 | C15 | 1.383049 |
| C13 | C16 | 1.384334 |
| C13 | H27 | 1.081907 |
| C14 | C18 | 1.494230 |
| C15 | C16 | 1.384652 |
| C15 | H28 | 1.081852 |
| C16 | H29 | 1.081254 |
| C18 | H31 | 1.086645 |
| C18 | H30 | 1.091580 |
| C18 | H32 | 1.089735 |
| C20 | C22 | 1.386057 |
| C21 | C22 | 1.389205 |
| C22 | H33 | 1.079956 |
| C23 | H34 | 1.085671 |
| C23 | H36 | 1.090113 |
| C23 | H35 | 1.089721 |
| C24 | H38 | 1.092221 |
| C24 | H37 | 1.091713 |
| C24 | H39 | 1.088037 |
| C25 | H40 | 1.086498 |
| C25 | H41 | 1.089087 |
| C25 | H42 | 1.089408 |
| C26 | H44 | 1.086518 |
| C26 | H45 | 1.089418 |
| C26 | H43 | 1.089330 |
Solvation input
| CPCM Dielectric | -0.04041894Eh |
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 | -1274.93217286 | Eh |
| Nuclear Repulsion | 2486.45886194 | Eh |
| Electronic Energy | -3761.39103480 | Eh |
| One Electron Energy | -6685.70862489 | Eh |
| Two Electron Energy | 2924.31759009 | Eh |
| Potential Energy | -2544.68609691 | Eh |
| Kinetic Energy | 1269.75392405 | Eh |
| Virial Ratio | 2.00407815 | |
| Dispersion correction | -0.023705463 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.42855 | 8.10217 | -0.32638 |
| y | 7.74657 | -8.13618 | -0.38960 |
| z | -0.78367 | 0.90022 | 0.11655 |
| μ [Debye] | 1.32539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.93217286 | Eh |
| Final Single Point Energy | -1274.95587832 | |
| CPCM Dielectric | -0.04041894 | Eh |
| Nuclear Repulsion | 2486.45886194 | Eh |
| Dispersion correction | -0.023705463 | Eh |
Report data
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