GENERAL INFO
| Title: | /Pesticides and Pharmaceuticals/CCSDT Fluoxetine |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500819 |
| Program: | Orca 6.1.0 - RELEASE |
| Author: | Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison |
| Formula: | C17H19F3NO |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.387655 |
| C1 | H7 | 1.081881 |
| C1 | C6 | 1.385423 |
| C2 | C3 | 1.385261 |
| C2 | H8 | 1.082064 |
| C3 | H9 | 1.084771 |
| C3 | C4 | 1.391199 |
| C4 | C5 | 1.389559 |
| C4 | C12 | 1.515716 |
| C5 | H10 | 1.083689 |
| C5 | C6 | 1.388152 |
| C6 | H11 | 1.082267 |
| C12 | H26 | 1.093142 |
| C12 | O13 | 1.429025 |
| C12 | C14 | 1.533405 |
| O13 | C27 | 1.379663 |
| C14 | H16 | 1.090010 |
| C14 | H17 | 1.092646 |
| C14 | C15 | 1.518524 |
| C15 | H19 | 1.089596 |
| C15 | H18 | 1.088701 |
| C15 | N41 | 1.502710 |
| C20 | H23 | 1.087110 |
| C20 | N41 | 1.484053 |
| C20 | H24 | 1.086927 |
| C20 | H25 | 1.086743 |
| H21 | N41 | 1.033013 |
| H22 | N41 | 1.018035 |
| C27 | C29 | 1.389603 |
| C27 | C28 | 1.383193 |
| C28 | H31 | 1.080082 |
| C28 | C30 | 1.389361 |
| C29 | C32 | 1.378514 |
| C29 | H33 | 1.082504 |
| C30 | H35 | 1.080948 |
| C30 | C34 | 1.381127 |
| C32 | H36 | 1.082187 |
| C32 | C34 | 1.390571 |
| C34 | C37 | 1.507310 |
| C37 | F39 | 1.335343 |
| C37 | F38 | 1.341466 |
| C37 | F40 | 1.340054 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1082.67904867404741 | Eh |
| Nuclear Repulsion | 1833.38101452103774 | Eh |
| Electronic Energy | -2916.06006319508515 | Eh |
| One Electron Energy | -5108.48792401630999 | Eh |
| Two Electron Energy | 2192.42786082122484 | Eh |
| Potential Energy | -2164.51974126478535 | Eh |
| Kinetic Energy | 1081.84069259073794 | Eh |
| Virial Ratio | 2.00077493487632 | |
| DLPNO-CCSD(T) CCSD Energy | -1086.66032252 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1086.82951566 | |
| T1 diagnostic | 0.009947949 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.487483342 | -1.198908325 | 2.288575017 |
| y | -16.942349084 | 14.444966199 | -2.497382885 |
| z | 50.555212303 | -44.309171326 | 6.246040976 |
| μ [Debye] | 18.060637390 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1082.67904867 | Eh |
| Final Single Point Energy | -1086.82951566 | Eh |
| Nuclear Repulsion | 1833.38101452 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1086.66032252 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1086.82951566 |
Report data
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