GENERAL INFO
| Title: | Pirimiphos-methyl_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395755 |
| 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 | 1.912594 |
| P2 | O4 | 1.584310 |
| P2 | O3 | 1.639114 |
| P2 | O5 | 1.593247 |
| O3 | C15 | 1.357490 |
| O4 | C18 | 1.437622 |
| O5 | C19 | 1.432312 |
| N6 | C9 | 1.456107 |
| N6 | C10 | 1.456111 |
| N6 | C11 | 1.348898 |
| N7 | C11 | 1.339757 |
| N7 | C14 | 1.326223 |
| N8 | C15 | 1.307382 |
| N8 | C11 | 1.339836 |
| C9 | C12 | 1.520672 |
| C9 | H20 | 1.089812 |
| C9 | H21 | 1.089562 |
| C10 | H23 | 1.090493 |
| C10 | C13 | 1.520046 |
| C10 | H22 | 1.088364 |
| C12 | H24 | 1.088990 |
| C12 | H26 | 1.090819 |
| C12 | H25 | 1.089546 |
| C13 | H28 | 1.090144 |
| C13 | H27 | 1.089680 |
| C13 | H29 | 1.090915 |
| C14 | C17 | 1.493272 |
| C14 | C16 | 1.391217 |
| C15 | C16 | 1.381315 |
| C16 | H30 | 1.080186 |
| C17 | H31 | 1.087195 |
| C17 | H33 | 1.090701 |
| C17 | H32 | 1.090786 |
| C18 | H36 | 1.089332 |
| C18 | H34 | 1.088779 |
| C18 | H35 | 1.086242 |
| C19 | H39 | 1.089858 |
| C19 | H38 | 1.089874 |
| C19 | H37 | 1.086468 |
Solvation input
| CPCM Dielectric | -0.02557488Eh |
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 | -1560.91863312 | Eh |
| Nuclear Repulsion | 1909.85804707 | Eh |
| Electronic Energy | -3470.77668019 | Eh |
| One Electron Energy | -5940.82138635 | Eh |
| Two Electron Energy | 2470.04470616 | Eh |
| Potential Energy | -3116.77602904 | Eh |
| Kinetic Energy | 1555.85739592 | Eh |
| Virial Ratio | 2.00325302 | |
| Dispersion correction | -0.019248381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.01072 | 19.81821 | -0.19251 |
| y | -2.83500 | 4.07000 | 1.23500 |
| z | 1.95216 | -0.49587 | 1.45629 |
| μ [Debye] | 4.87804 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.91863312 | Eh |
| Final Single Point Energy | -1560.9378815 | |
| CPCM Dielectric | -0.02557488 | Eh |
| Nuclear Repulsion | 1909.85804707 | Eh |
| Dispersion correction | -0.019248381 | Eh |
Report data
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