GENERAL INFO
| Title: | Pirimiphos-methyl_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395761 |
| 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 | 1.915123 |
| P2 | O4 | 1.589107 |
| P2 | O5 | 1.594152 |
| P2 | O3 | 1.631749 |
| O3 | C15 | 1.358902 |
| O4 | C18 | 1.433511 |
| O5 | C19 | 1.431699 |
| N6 | C11 | 1.348974 |
| N6 | C9 | 1.455187 |
| N6 | C10 | 1.456274 |
| N7 | C14 | 1.326621 |
| N7 | C11 | 1.339217 |
| N8 | C15 | 1.305733 |
| N8 | C11 | 1.339537 |
| C9 | H21 | 1.089932 |
| C9 | C12 | 1.520348 |
| C9 | H20 | 1.088787 |
| C10 | H22 | 1.090187 |
| C10 | C13 | 1.520399 |
| C10 | H23 | 1.089226 |
| C12 | H26 | 1.090824 |
| C12 | H24 | 1.089355 |
| C12 | H25 | 1.089424 |
| C13 | H27 | 1.089723 |
| C13 | H28 | 1.089521 |
| C13 | H29 | 1.090929 |
| C14 | C17 | 1.493660 |
| C14 | C16 | 1.391637 |
| C15 | C16 | 1.382019 |
| C16 | H30 | 1.080228 |
| C17 | H33 | 1.090473 |
| C17 | H32 | 1.087415 |
| C17 | H31 | 1.091114 |
| C18 | H35 | 1.089601 |
| C18 | H34 | 1.086086 |
| C18 | H36 | 1.089102 |
| C19 | H37 | 1.089733 |
| C19 | H39 | 1.089756 |
| C19 | H38 | 1.086384 |
Solvation input
| CPCM Dielectric | -0.02306176Eh |
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 | -1560.91818711 | Eh |
| Nuclear Repulsion | 1909.32848752 | Eh |
| Electronic Energy | -3470.24667463 | Eh |
| One Electron Energy | -5939.79944762 | Eh |
| Two Electron Energy | 2469.55277299 | Eh |
| Potential Energy | -3116.79213545 | Eh |
| Kinetic Energy | 1555.87394834 | Eh |
| Virial Ratio | 2.00324206 | |
| Dispersion correction | -0.019334105 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.27774 | 19.16085 | -0.11689 |
| y | -8.34732 | 8.31061 | -0.03671 |
| z | 6.34565 | -5.54689 | 0.79876 |
| μ [Debye] | 2.05403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.91818711 | Eh |
| Final Single Point Energy | -1560.93752122 | |
| CPCM Dielectric | -0.02306176 | Eh |
| Nuclear Repulsion | 1909.32848752 | Eh |
| Dispersion correction | -0.019334105 | Eh |
Report data
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