GENERAL INFO
| Title: | Pirimiphos-methyl_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395763 |
| 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 | 1.911124 |
| P2 | O5 | 1.598283 |
| P2 | O3 | 1.632350 |
| P2 | O4 | 1.592143 |
| O3 | C15 | 1.357887 |
| O4 | C18 | 1.436857 |
| O5 | C19 | 1.432407 |
| N6 | C11 | 1.348437 |
| N6 | C9 | 1.454970 |
| N6 | C10 | 1.456413 |
| N7 | C14 | 1.326782 |
| N7 | C11 | 1.339183 |
| N8 | C15 | 1.305947 |
| N8 | C11 | 1.340429 |
| C9 | H21 | 1.090057 |
| C9 | C12 | 1.520272 |
| C9 | H20 | 1.088474 |
| C10 | C13 | 1.520660 |
| C10 | H22 | 1.090055 |
| C10 | H23 | 1.089415 |
| C12 | H24 | 1.089481 |
| C12 | H26 | 1.090848 |
| C12 | H25 | 1.089642 |
| C13 | H28 | 1.089486 |
| C13 | H29 | 1.090796 |
| C13 | H27 | 1.089707 |
| C14 | C16 | 1.391271 |
| C14 | C17 | 1.493735 |
| C15 | C16 | 1.382146 |
| C16 | H30 | 1.080126 |
| C17 | H32 | 1.090156 |
| C17 | H31 | 1.087276 |
| C17 | H33 | 1.091246 |
| C18 | H36 | 1.089556 |
| C18 | H34 | 1.086417 |
| C18 | H35 | 1.089673 |
| C19 | H38 | 1.089935 |
| C19 | H37 | 1.086333 |
| C19 | H39 | 1.090170 |
Solvation input
| CPCM Dielectric | -0.02790312Eh |
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 | -1560.91888849 | Eh |
| Nuclear Repulsion | 1910.80931437 | Eh |
| Electronic Energy | -3471.72820286 | Eh |
| One Electron Energy | -5942.54390317 | Eh |
| Two Electron Energy | 2470.81570031 | Eh |
| Potential Energy | -3116.77575542 | Eh |
| Kinetic Energy | 1555.85686693 | Eh |
| Virial Ratio | 2.00325353 | |
| Dispersion correction | -0.019713802 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.46880 | 18.41292 | -0.05587 |
| y | -9.13238 | 9.15253 | 0.02015 |
| z | 12.52049 | -10.27150 | 2.24899 |
| μ [Debye] | 5.71848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.91888849 | Eh |
| Final Single Point Energy | -1560.93860229 | |
| CPCM Dielectric | -0.02790312 | Eh |
| Nuclear Repulsion | 1910.80931437 | Eh |
| Dispersion correction | -0.019713802 | Eh |
Report data
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