GENERAL INFO
| Title: | DMA_C2-C6_3_3_product_MN15_def2-QZVPP_gas_DLNPO-CCSDT_SINGLEPOIN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250985 |
| 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 | C14 | 1.328835 |
| C1 | H41 | 1.082245 |
| C1 | H7 | 1.081851 |
| C2 | C4 | 1.409192 |
| C2 | N32 | 1.325696 |
| C2 | H8 | 1.084300 |
| C3 | C15 | 1.527441 |
| C3 | N22 | 1.415441 |
| C3 | C5 | 1.333209 |
| C4 | Pd17 | 2.094854 |
| C4 | C6 | 1.507295 |
| C4 | H9 | 1.083995 |
| C5 | H10 | 1.081674 |
| C5 | H11 | 1.079510 |
| C6 | C15 | 1.560355 |
| C6 | H13 | 1.091244 |
| C6 | H12 | 1.090337 |
| C14 | C15 | 1.506841 |
| C14 | H31 | 1.085982 |
| C15 | H16 | 1.091095 |
| Pd17 | Cl19 | 2.306201 |
| Pd17 | Cl18 | 2.303032 |
| Pd17 | N21 | 2.050110 |
| C20 | C42 | 1.450905 |
| C20 | N21 | 1.142489 |
| N22 | C27 | 1.455580 |
| N22 | C23 | 1.448799 |
| C23 | H24 | 1.099510 |
| C23 | H26 | 1.091326 |
| C23 | H25 | 1.091243 |
| C27 | H30 | 1.099275 |
| C27 | H29 | 1.091285 |
| C27 | H28 | 1.085501 |
| N32 | C33 | 1.450886 |
| N32 | C34 | 1.448541 |
| C33 | H37 | 1.092051 |
| C33 | H35 | 1.090452 |
| C33 | H36 | 1.088013 |
| C34 | H38 | 1.092060 |
| C34 | H39 | 1.089437 |
| C34 | H40 | 1.086687 |
| C42 | H44 | 1.087221 |
| C42 | H45 | 1.087188 |
| C42 | H43 | 1.087155 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1754.41479429 | Eh |
| Nuclear Repulsion | 2220.69024242 | Eh |
| Electronic Energy | -3975.10503670 | Eh |
| One Electron Energy | -6882.50680027 | Eh |
| Two Electron Energy | 2907.40176356 | Eh |
| Potential Energy | -3429.59352393 | Eh |
| Kinetic Energy | 1675.17872964 | Eh |
| Virial Ratio | 2.04730007 | |
| DLPNO-CCSD(T) CCSD Energy | -1758.84744829 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.04274622 | |
| T1 diagnostic | 0.013622523 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 125.60295 | -126.68340 | -1.08045 |
| y | 5.91485 | -5.41841 | 0.49644 |
| z | 16.13031 | -15.07528 | 1.05503 |
| μ [Debye] | 4.04051 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1754.41479429 | Eh |
| Nuclear Repulsion | 2220.69024242 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1758.84744829 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.04274622 |
Report data
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