GENERAL INFO
| Title: | Pirimiphos-methyl_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/395759 |
| 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 | 1.915553 |
| P2 | O3 | 1.628934 |
| P2 | O5 | 1.594687 |
| P2 | O4 | 1.590217 |
| O3 | C15 | 1.356013 |
| O4 | C18 | 1.429096 |
| O5 | C19 | 1.431048 |
| N6 | C11 | 1.344844 |
| N6 | C9 | 1.454035 |
| N6 | C10 | 1.453839 |
| N7 | C14 | 1.325666 |
| N7 | C11 | 1.340160 |
| N8 | C15 | 1.307253 |
| N8 | C11 | 1.343108 |
| C9 | C12 | 1.518535 |
| C9 | H21 | 1.091137 |
| C9 | H20 | 1.087642 |
| C10 | C13 | 1.518769 |
| C10 | H23 | 1.090861 |
| C10 | H22 | 1.087119 |
| C12 | H26 | 1.091095 |
| C12 | H25 | 1.090508 |
| C12 | H24 | 1.089940 |
| C13 | H28 | 1.091043 |
| C13 | H29 | 1.089813 |
| C13 | H27 | 1.090541 |
| C14 | C16 | 1.390507 |
| C14 | C17 | 1.493308 |
| C15 | C16 | 1.382563 |
| C16 | H30 | 1.080108 |
| C17 | H31 | 1.090603 |
| C17 | H33 | 1.087336 |
| C17 | H32 | 1.090930 |
| C18 | H36 | 1.089354 |
| C18 | H34 | 1.087497 |
| C18 | H35 | 1.087576 |
| C19 | H39 | 1.090067 |
| C19 | H37 | 1.086497 |
| C19 | H38 | 1.090022 |
Solvation input
| CPCM Dielectric | -0.02365252Eh |
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 | -1560.91775438 | Eh |
| Nuclear Repulsion | 1902.80582060 | Eh |
| Electronic Energy | -3463.72357498 | Eh |
| One Electron Energy | -5926.49077543 | Eh |
| Two Electron Energy | 2462.76720046 | Eh |
| Potential Energy | -3116.78565185 | Eh |
| Kinetic Energy | 1555.86789747 | Eh |
| Virial Ratio | 2.00324568 | |
| Dispersion correction | -0.019042876 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.94327 | 19.58592 | -0.35735 |
| y | -11.30587 | 10.59986 | -0.70601 |
| z | 5.66341 | -4.31564 | 1.34778 |
| μ [Debye] | 3.97257 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1560.91775438 | Eh |
| Final Single Point Energy | -1560.93679725 | |
| CPCM Dielectric | -0.02365252 | Eh |
| Nuclear Repulsion | 1902.8058206 | Eh |
| Dispersion correction | -0.019042876 | Eh |
Report data
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