GENERAL INFO
| Title: | Chlorpyrifos-methyl_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/385735 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C7H7Cl3NO3PS |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C11 | 1.711491 |
| Cl2 | C13 | 1.710966 |
| Cl3 | C14 | 1.714539 |
| S4 | P5 | 1.903272 |
| P5 | O7 | 1.589602 |
| P5 | O8 | 1.583524 |
| P5 | O6 | 1.656539 |
| O6 | C10 | 1.332538 |
| O7 | C15 | 1.424560 |
| O8 | C16 | 1.428011 |
| N9 | C10 | 1.310126 |
| N9 | C14 | 1.312172 |
| C10 | C11 | 1.396495 |
| C11 | C12 | 1.378679 |
| C12 | H17 | 1.081008 |
| C12 | C13 | 1.387987 |
| C13 | C14 | 1.388473 |
| C15 | H19 | 1.086893 |
| C15 | H18 | 1.090814 |
| C15 | H20 | 1.091263 |
| C16 | H21 | 1.088382 |
| C16 | H22 | 1.089417 |
| C16 | H23 | 1.086729 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2671.72890588 | Eh |
| Nuclear Repulsion | 1843.33928749 | Eh |
| Electronic Energy | -4515.06819337 | Eh |
| One Electron Energy | -7352.03953157 | Eh |
| Two Electron Energy | 2836.97133820 | Eh |
| Potential Energy | -5337.89760574 | Eh |
| Kinetic Energy | 2666.16869986 | Eh |
| Virial Ratio | 2.00208547 | |
| Dispersion correction | -0.011925523 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.39303 | 21.41229 | 0.01926 |
| y | -2.49416 | 3.19862 | 0.70446 |
| z | -3.93741 | 3.93470 | -0.00271 |
| μ [Debye] | 1.79128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2671.72890588 | Eh |
| Final Single Point Energy | -2671.74083141 | |
| Nuclear Repulsion | 1843.33928749 | Eh |
| Dispersion correction | -0.011925523 | Eh |
Report data
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