GENERAL INFO
| Title: | Chlorpyrifos-methyl_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/385737 |
| 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 | 1.709480 |
| Cl2 | C13 | 1.711019 |
| Cl3 | C14 | 1.713656 |
| S4 | P5 | 1.905466 |
| P5 | O6 | 1.644766 |
| P5 | O8 | 1.589772 |
| P5 | O7 | 1.591984 |
| O6 | C10 | 1.334462 |
| O7 | C15 | 1.424694 |
| O8 | C16 | 1.422175 |
| N9 | C14 | 1.311940 |
| N9 | C10 | 1.309570 |
| C10 | C11 | 1.396169 |
| C11 | C12 | 1.379541 |
| C12 | C13 | 1.387924 |
| C12 | H17 | 1.081022 |
| C13 | C14 | 1.388111 |
| C15 | H18 | 1.087868 |
| C15 | H19 | 1.090021 |
| C15 | H20 | 1.087423 |
| C16 | H21 | 1.091038 |
| C16 | H23 | 1.090978 |
| C16 | H22 | 1.086853 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2671.72791842 | Eh |
| Nuclear Repulsion | 1841.61965110 | Eh |
| Electronic Energy | -4513.34756951 | Eh |
| One Electron Energy | -7348.67017491 | Eh |
| Two Electron Energy | 2835.32260539 | Eh |
| Potential Energy | -5337.90426022 | Eh |
| Kinetic Energy | 2666.17634181 | Eh |
| Virial Ratio | 2.00208222 | |
| Dispersion correction | -0.011857965 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.96803 | 23.76318 | -0.20485 |
| y | -5.84421 | 5.91679 | 0.07259 |
| z | -3.36503 | 2.67821 | -0.68682 |
| μ [Debye] | 1.83107 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2671.72791842 | Eh |
| Final Single Point Energy | -2671.73977638 | |
| Nuclear Repulsion | 1841.6196511 | Eh |
| Dispersion correction | -0.011857965 | Eh |
Report data
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