GENERAL INFO
| Title: | Pirimiphos-methyl_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395757 |
| 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 | 1.912792 |
| P2 | O4 | 1.584942 |
| P2 | O3 | 1.639841 |
| P2 | O5 | 1.593317 |
| O3 | C15 | 1.358221 |
| O4 | C18 | 1.436468 |
| O5 | C19 | 1.432560 |
| N6 | C11 | 1.344604 |
| N6 | C10 | 1.455347 |
| N6 | C9 | 1.453119 |
| N7 | C14 | 1.326324 |
| N7 | C11 | 1.339974 |
| N8 | C15 | 1.306302 |
| N8 | C11 | 1.340318 |
| C9 | H20 | 1.091413 |
| C9 | C12 | 1.518923 |
| C9 | H21 | 1.087879 |
| C10 | H23 | 1.089444 |
| C10 | C13 | 1.518517 |
| C10 | H22 | 1.091072 |
| C12 | H26 | 1.091088 |
| C12 | H24 | 1.090523 |
| C12 | H25 | 1.089908 |
| C13 | H28 | 1.090935 |
| C13 | H29 | 1.090673 |
| C13 | H27 | 1.090125 |
| C14 | C17 | 1.493287 |
| C14 | C16 | 1.391753 |
| C15 | C16 | 1.381803 |
| C16 | H30 | 1.080130 |
| C17 | H31 | 1.090689 |
| C17 | H33 | 1.087227 |
| C17 | H32 | 1.090816 |
| C18 | H35 | 1.089442 |
| C18 | H36 | 1.089049 |
| C18 | H34 | 1.086220 |
| C19 | H39 | 1.090101 |
| C19 | H38 | 1.090053 |
| C19 | H37 | 1.086836 |
Solvation input
| CPCM Dielectric | -0.02565529Eh |
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 | -1560.91928308 | Eh |
| Nuclear Repulsion | 1907.87507011 | Eh |
| Electronic Energy | -3468.79435319 | Eh |
| One Electron Energy | -5936.78108970 | Eh |
| Two Electron Energy | 2467.98673651 | Eh |
| Potential Energy | -3116.77574035 | Eh |
| Kinetic Energy | 1555.85645727 | Eh |
| Virial Ratio | 2.00325404 | |
| Dispersion correction | -0.019068981 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.00324 | 19.69649 | -0.30675 |
| y | -3.40292 | 4.53035 | 1.12744 |
| z | 5.63292 | -4.09844 | 1.53448 |
| μ [Debye] | 4.90234 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.91928308 | Eh |
| Final Single Point Energy | -1560.93835206 | |
| CPCM Dielectric | -0.02565529 | Eh |
| Nuclear Repulsion | 1907.87507011 | Eh |
| Dispersion correction | -0.019068981 | Eh |
Report data
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