GENERAL INFO
| Title: | Pirimiphos-methyl_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395758 |
| 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 | 1.914787 |
| P2 | O5 | 1.594395 |
| P2 | O3 | 1.629861 |
| P2 | O4 | 1.590493 |
| O3 | C15 | 1.356514 |
| O4 | C18 | 1.429710 |
| O5 | C19 | 1.432468 |
| N6 | C11 | 1.349139 |
| N6 | C9 | 1.455990 |
| N6 | C10 | 1.456084 |
| N7 | C11 | 1.339173 |
| N7 | C14 | 1.326127 |
| N8 | C15 | 1.307595 |
| N8 | C11 | 1.341797 |
| C9 | H20 | 1.090015 |
| C9 | C12 | 1.520374 |
| C9 | H21 | 1.088711 |
| C10 | H23 | 1.090081 |
| C10 | C13 | 1.520743 |
| C10 | H22 | 1.087862 |
| C12 | H24 | 1.090825 |
| C12 | H26 | 1.089439 |
| C12 | H25 | 1.089325 |
| C13 | H29 | 1.089521 |
| C13 | H28 | 1.089430 |
| C13 | H27 | 1.090638 |
| C14 | C17 | 1.493036 |
| C14 | C16 | 1.390089 |
| C15 | C16 | 1.381786 |
| C16 | H30 | 1.080161 |
| C17 | H32 | 1.090669 |
| C17 | H31 | 1.090778 |
| C17 | H33 | 1.087241 |
| C18 | H36 | 1.089378 |
| C18 | H34 | 1.087615 |
| C18 | H35 | 1.087737 |
| C19 | H39 | 1.089712 |
| C19 | H38 | 1.086365 |
| C19 | H37 | 1.090368 |
Solvation input
| CPCM Dielectric | -0.02302347Eh |
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 | -1560.91668002 | Eh |
| Nuclear Repulsion | 1909.46862050 | Eh |
| Electronic Energy | -3470.38530052 | Eh |
| One Electron Energy | -5939.84194052 | Eh |
| Two Electron Energy | 2469.45664000 | Eh |
| Potential Energy | -3116.79210801 | Eh |
| Kinetic Energy | 1555.87542800 | Eh |
| Virial Ratio | 2.00324014 | |
| Dispersion correction | -0.019467338 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.02422 | 19.80014 | -0.22407 |
| y | -10.15494 | 9.67966 | -0.47528 |
| z | 2.56686 | -1.27232 | 1.29454 |
| μ [Debye] | 3.55119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.91668002 | Eh |
| Final Single Point Energy | -1560.93614736 | |
| CPCM Dielectric | -0.02302347 | Eh |
| Nuclear Repulsion | 1909.4686205 | Eh |
| Dispersion correction | -0.019467338 | Eh |
Report data
This HTML file
