GENERAL INFO
| Title: | /Pesticides and Pharmaceuticals/CCSDT Lufenuron |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500815 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C17H7Cl2F8N2O3 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.385572 |
| C1 | H7 | 1.082553 |
| C1 | C2 | 1.385574 |
| C2 | C3 | 1.382777 |
| C2 | H8 | 1.081376 |
| C3 | F32 | 1.341663 |
| C3 | C4 | 1.383461 |
| C4 | C10 | 1.520767 |
| C4 | C5 | 1.383460 |
| C5 | C6 | 1.382773 |
| C5 | F33 | 1.341598 |
| C6 | H9 | 1.081370 |
| C10 | O11 | 1.242808 |
| C10 | N12 | 1.323318 |
| N12 | C13 | 1.366828 |
| C13 | N15 | 1.407822 |
| C13 | O14 | 1.221652 |
| N15 | H39 | 1.023281 |
| N15 | C16 | 1.366969 |
| C16 | C18 | 1.404270 |
| C16 | C17 | 1.409528 |
| C17 | Cl24 | 1.732163 |
| C17 | C19 | 1.379987 |
| C18 | C20 | 1.379130 |
| C18 | H21 | 1.078615 |
| C19 | H23 | 1.080400 |
| C19 | C22 | 1.379656 |
| C20 | C22 | 1.385440 |
| C20 | Cl25 | 1.733811 |
| C22 | O28 | 1.396641 |
| C26 | F30 | 1.350027 |
| C26 | C27 | 1.535849 |
| C26 | F29 | 1.354703 |
| C26 | O28 | 1.347402 |
| C27 | F31 | 1.365654 |
| C27 | H38 | 1.091471 |
| C27 | C34 | 1.534295 |
| C34 | F37 | 1.330427 |
| C34 | F36 | 1.331405 |
| C34 | F35 | 1.340855 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2696.65164538226873 | Eh |
| Nuclear Repulsion | 3599.23688609348574 | Eh |
| Electronic Energy | -6295.88853147575446 | Eh |
| One Electron Energy | -10921.51428212301835 | Eh |
| Two Electron Energy | 4625.62575064726389 | Eh |
| Potential Energy | -5391.93203836621433 | Eh |
| Kinetic Energy | 2695.28039298394606 | Eh |
| Virial Ratio | 2.00050876057344 | |
| DLPNO-CCSD(T) CCSD Energy | -2702.76355044 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -2703.01619873 | |
| T1 diagnostic | 0.011926569 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.735731493 | 27.223736344 | 1.488004851 |
| y | -2.572804309 | 3.079435407 | 0.506631098 |
| z | 36.427382582 | -39.629248876 | -3.201866294 |
| μ [Debye] | 9.066341304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2696.65164538 | Eh |
| Final Single Point Energy | -2703.01619873 | Eh |
| Nuclear Repulsion | 3599.23688609 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -2702.76355044 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -2703.01619873 |
Report data
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