GENERAL INFO
| Title: | Pirimiphos-methyl_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395768 |
| 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 | 1.911248 |
| P2 | O4 | 1.584377 |
| P2 | O3 | 1.640216 |
| P2 | O5 | 1.593097 |
| O3 | C15 | 1.354565 |
| O4 | C18 | 1.434576 |
| O5 | C19 | 1.430292 |
| N6 | C9 | 1.455243 |
| N6 | C10 | 1.454140 |
| N6 | C11 | 1.347149 |
| N7 | C11 | 1.339075 |
| N7 | C14 | 1.325208 |
| N8 | C15 | 1.307302 |
| N8 | C11 | 1.339512 |
| C9 | C12 | 1.520702 |
| C9 | H20 | 1.090386 |
| C9 | H21 | 1.090677 |
| C10 | H23 | 1.091801 |
| C10 | C13 | 1.520191 |
| C10 | H22 | 1.087729 |
| C12 | H24 | 1.089303 |
| C12 | H26 | 1.091300 |
| C12 | H25 | 1.090138 |
| C13 | H28 | 1.090563 |
| C13 | H27 | 1.090250 |
| C13 | H29 | 1.091161 |
| C14 | C17 | 1.493826 |
| C14 | C16 | 1.391501 |
| C15 | C16 | 1.382728 |
| C16 | H30 | 1.080424 |
| C17 | H31 | 1.087802 |
| C17 | H33 | 1.091215 |
| C17 | H32 | 1.091102 |
| C18 | H36 | 1.089860 |
| C18 | H34 | 1.089524 |
| C18 | H35 | 1.086922 |
| C19 | H39 | 1.090180 |
| C19 | H38 | 1.090425 |
| C19 | H37 | 1.087029 |
Solvation input
| CPCM Dielectric | -0.02175179Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| P | 2.1200 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1560.93065076 | Eh |
| Nuclear Repulsion | 1906.21981833 | Eh |
| Electronic Energy | -3467.15046909 | Eh |
| One Electron Energy | -5933.39565757 | Eh |
| Two Electron Energy | 2466.24518848 | Eh |
| Potential Energy | -3116.79087207 | Eh |
| Kinetic Energy | 1555.86022131 | Eh |
| Virial Ratio | 2.00325892 | |
| Dispersion correction | -0.019023087 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.46684 | 20.25310 | -0.21374 |
| y | -3.28136 | 4.39672 | 1.11535 |
| z | 2.02438 | -0.57037 | 1.45401 |
| μ [Debye] | 4.68949 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.93065076 | Eh |
| Final Single Point Energy | -1560.94967384 | |
| CPCM Dielectric | -0.02175179 | Eh |
| Nuclear Repulsion | 1906.21981833 | Eh |
| Dispersion correction | -0.019023087 | Eh |
Report data
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