GENERAL INFO
| Title: | DMA_C2-C6_3_5_product_MN15_def2-QZVPP_gas_DLNPO-CCSDT_SINGLEPOIN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250993 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ahmed, Yusef |
| Formula: | C14H25Cl2N3Pd |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C15 | 1.337871 |
| C1 | H7 | 1.081701 |
| C1 | H11 | 1.081351 |
| C2 | C4 | 1.419435 |
| C2 | N33 | 1.317410 |
| C2 | H8 | 1.082595 |
| C3 | C5 | 1.504224 |
| C3 | N24 | 1.375954 |
| C3 | C17 | 1.362074 |
| C4 | Pd19 | 2.084351 |
| C4 | C6 | 1.519258 |
| C4 | H9 | 1.086407 |
| C5 | C6 | 1.540751 |
| C5 | H12 | 1.092606 |
| C5 | H10 | 1.086282 |
| C6 | H13 | 1.089744 |
| C6 | H14 | 1.088940 |
| C15 | C17 | 1.456348 |
| C15 | H16 | 1.087110 |
| C17 | H18 | 1.083700 |
| Pd19 | Cl21 | 2.329458 |
| Pd19 | Cl20 | 2.293236 |
| Pd19 | N23 | 2.054923 |
| C22 | C42 | 1.451039 |
| C22 | N23 | 1.142605 |
| N24 | C25 | 1.447763 |
| N24 | C29 | 1.439005 |
| C25 | H27 | 1.094820 |
| C25 | H26 | 1.091847 |
| C25 | H28 | 1.083752 |
| C29 | H30 | 1.097024 |
| C29 | H32 | 1.092194 |
| C29 | H31 | 1.089085 |
| N33 | C38 | 1.453003 |
| N33 | C34 | 1.447882 |
| C34 | H36 | 1.091867 |
| C34 | H35 | 1.090034 |
| C34 | H37 | 1.086742 |
| C38 | H39 | 1.090328 |
| C38 | H41 | 1.089054 |
| C38 | H40 | 1.088363 |
| C42 | H43 | 1.087220 |
| C42 | H45 | 1.087189 |
| C42 | H44 | 1.087172 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1754.42628794 | Eh |
| Nuclear Repulsion | 2229.19832884 | Eh |
| Electronic Energy | -3983.62461678 | Eh |
| One Electron Energy | -6899.20171850 | Eh |
| Two Electron Energy | 2915.57710172 | Eh |
| Potential Energy | -3429.62713143 | Eh |
| Kinetic Energy | 1675.20084349 | Eh |
| Virial Ratio | 2.04729310 | |
| DLPNO-CCSD(T) CCSD Energy | -1758.8601712 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.05576514 | |
| T1 diagnostic | 0.013765186 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 126.95590 | -127.77010 | -0.81420 |
| y | 4.53791 | -3.92359 | 0.61432 |
| z | 20.90687 | -19.39653 | 1.51034 |
| μ [Debye] | 4.63239 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1754.42628794 | Eh |
| Final Single Point Energy | -1759.05576514 | |
| Nuclear Repulsion | 2229.19832884 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1758.8601712 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.05576514 |
Report data
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