GENERAL INFO
| Title: | Pirimiphos-methyl_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395765 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C11H20N3O3PS |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | P2 | 1.911602 |
| P2 | O4 | 1.584652 |
| P2 | O3 | 1.639818 |
| P2 | O5 | 1.593499 |
| O3 | C15 | 1.357680 |
| O4 | C18 | 1.437527 |
| O5 | C19 | 1.432348 |
| N6 | C11 | 1.348722 |
| N6 | C9 | 1.455094 |
| N6 | C10 | 1.456484 |
| N7 | C14 | 1.326529 |
| N7 | C11 | 1.339297 |
| N8 | C15 | 1.306507 |
| N8 | C11 | 1.339631 |
| C9 | H21 | 1.090096 |
| C9 | C12 | 1.520592 |
| C9 | H20 | 1.088707 |
| C10 | H23 | 1.089472 |
| C10 | C13 | 1.520232 |
| C10 | H22 | 1.090356 |
| C12 | H24 | 1.089381 |
| C12 | H26 | 1.090831 |
| C12 | H25 | 1.089603 |
| C13 | H27 | 1.089547 |
| C13 | H29 | 1.089833 |
| C13 | H28 | 1.090869 |
| C14 | C17 | 1.493055 |
| C14 | C16 | 1.391377 |
| C15 | C16 | 1.381605 |
| C16 | H30 | 1.080194 |
| C17 | H32 | 1.090323 |
| C17 | H31 | 1.087263 |
| C17 | H33 | 1.091112 |
| C18 | H36 | 1.089228 |
| C18 | H35 | 1.089482 |
| C18 | H34 | 1.086222 |
| C19 | H37 | 1.090181 |
| C19 | H39 | 1.089898 |
| C19 | H38 | 1.086760 |
Solvation input
| CPCM Dielectric | -0.02600651Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| P | 2.1200 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.91868514 | Eh |
| Nuclear Repulsion | 1914.58897498 | Eh |
| Electronic Energy | -3475.50766011 | Eh |
| One Electron Energy | -5950.09181350 | Eh |
| Two Electron Energy | 2474.58415338 | Eh |
| Potential Energy | -3116.78173479 | Eh |
| Kinetic Energy | 1555.86304965 | Eh |
| Virial Ratio | 2.00324941 | |
| Dispersion correction | -0.019629965 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.63069 | 20.17621 | -0.45448 |
| y | -4.22889 | 5.24431 | 1.01542 |
| z | 10.25461 | -8.46528 | 1.78932 |
| μ [Debye] | 5.35548 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.91868514 | Eh |
| Final Single Point Energy | -1560.9383151 | |
| CPCM Dielectric | -0.02600651 | Eh |
| Nuclear Repulsion | 1914.58897498 | Eh |
| Dispersion correction | -0.019629965 | Eh |
Report data
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