GENERAL INFO
| Title: | /Pesticides and Pharmaceuticals/CCSDT Tau Fluvalinate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500817 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C26H23ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.386900 |
| C1 | C6 | 1.383026 |
| C1 | C10 | 1.515199 |
| C2 | H7 | 1.081110 |
| C2 | C3 | 1.381623 |
| C3 | C4 | 1.385420 |
| C3 | H8 | 1.081306 |
| C4 | C5 | 1.388229 |
| C4 | N15 | 1.469424 |
| C5 | C6 | 1.384930 |
| C5 | Cl14 | 1.724514 |
| C6 | H9 | 1.080727 |
| C10 | F12 | 1.336893 |
| C10 | F13 | 1.332027 |
| C10 | F11 | 1.334422 |
| N15 | H16 | 1.022458 |
| N15 | H17 | 1.028114 |
| N15 | C18 | 1.512734 |
| C18 | C30 | 1.521152 |
| C18 | C20 | 1.536768 |
| C18 | H19 | 1.090990 |
| C20 | C23 | 1.525606 |
| C20 | C22 | 1.527748 |
| C20 | H21 | 1.093018 |
| C22 | H26 | 1.093987 |
| C22 | H25 | 1.090373 |
| C22 | H24 | 1.088559 |
| C23 | H27 | 1.090514 |
| C23 | H28 | 1.088824 |
| C23 | H29 | 1.093058 |
| C30 | O32 | 1.314929 |
| C30 | O31 | 1.203784 |
| O32 | C33 | 1.456280 |
| C33 | C34 | 1.463747 |
| C33 | C37 | 1.513497 |
| C33 | H36 | 1.089809 |
| C34 | N35 | 1.145273 |
| C37 | C38 | 1.390905 |
| C37 | C39 | 1.381734 |
| C38 | C40 | 1.384632 |
| C38 | H41 | 1.081439 |
| C39 | H43 | 1.082293 |
| C39 | C42 | 1.392510 |
| C40 | O47 | 1.357877 |
| C40 | C44 | 1.394058 |
| C42 | H45 | 1.082089 |
| C42 | C44 | 1.381103 |
| C44 | H46 | 1.082122 |
| O47 | C48 | 1.384340 |
| C48 | C50 | 1.385707 |
| C48 | C49 | 1.381737 |
| C49 | C51 | 1.388520 |
| C49 | H52 | 1.081913 |
| C50 | C53 | 1.385817 |
| C50 | H54 | 1.081707 |
| C51 | H56 | 1.081986 |
| C51 | C55 | 1.386653 |
| C53 | C55 | 1.388683 |
| C53 | H57 | 1.083845 |
| C55 | H58 | 1.081890 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2089.68002334470111 | Eh |
| Nuclear Repulsion | 4180.17368270008956 | Eh |
| Electronic Energy | -6269.85370604479067 | Eh |
| One Electron Energy | -11158.56941926190848 | Eh |
| Two Electron Energy | 4888.71571321711781 | Eh |
| Potential Energy | -4178.10142758933762 | Eh |
| Kinetic Energy | 2088.42140424463651 | Eh |
| Virial Ratio | 2.00060266529423 | |
| DLPNO-CCSD(T) CCSD Energy | -2095.91306311 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -2096.19330625 | |
| T1 diagnostic | 0.010922889 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.407546068 | -29.701387094 | 0.706158975 |
| y | -26.622152694 | 23.820051385 | -2.802101310 |
| z | 4.827315247 | -7.591141335 | -2.763826087 |
| μ [Debye] | 10.163749469 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2089.68002334 | Eh |
| Final Single Point Energy | -2096.19330625 | Eh |
| Nuclear Repulsion | 4180.1736827 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -2095.91306311 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -2096.19330625 |
Report data
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