GENERAL INFO
| Title: | Chlorpyrifos-methyl_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/385736 |
| 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 | 1.711709 |
| Cl2 | C13 | 1.710763 |
| Cl3 | C14 | 1.713761 |
| S4 | P5 | 1.904617 |
| P5 | O7 | 1.588076 |
| P5 | O8 | 1.582542 |
| P5 | O6 | 1.653395 |
| O6 | C10 | 1.334457 |
| O7 | C15 | 1.424339 |
| O8 | C16 | 1.427232 |
| N9 | C10 | 1.310355 |
| N9 | C14 | 1.311212 |
| C10 | C11 | 1.394437 |
| C11 | C12 | 1.379656 |
| C12 | H17 | 1.080989 |
| C12 | C13 | 1.386992 |
| C13 | C14 | 1.389742 |
| C15 | H18 | 1.090542 |
| C15 | H20 | 1.091060 |
| C15 | H19 | 1.086708 |
| C16 | H23 | 1.088083 |
| C16 | H21 | 1.089551 |
| C16 | H22 | 1.086618 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2671.72912005 | Eh |
| Nuclear Repulsion | 1847.74436596 | Eh |
| Electronic Energy | -4519.47348602 | Eh |
| One Electron Energy | -7360.82378427 | Eh |
| Two Electron Energy | 2841.35029826 | Eh |
| Potential Energy | -5337.90721083 | Eh |
| Kinetic Energy | 2666.17809077 | Eh |
| Virial Ratio | 2.00208202 | |
| Dispersion correction | -0.012134606 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.98633 | 21.02452 | 0.03819 |
| y | -2.79952 | 3.48215 | 0.68263 |
| z | -4.16997 | 4.11009 | -0.05988 |
| μ [Debye] | 1.74447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2671.72912005 | Eh |
| Final Single Point Energy | -2671.74125466 | |
| Nuclear Repulsion | 1847.74436596 | Eh |
| Dispersion correction | -0.012134606 | Eh |
Report data
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