GENERAL INFO
| Title: | DMA_C2-C6_3_5_reactant_MN15_def2-QZVPP_SMD_chloroform_DLNPO-CCSD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251210 |
| 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 | C2 | 1.547078 |
| C1 | C15 | 1.497762 |
| C1 | H11 | 1.093393 |
| C1 | H7 | 1.093280 |
| C2 | C4 | 1.501389 |
| C2 | N33 | 1.457422 |
| C2 | H8 | 1.089437 |
| C3 | C17 | 1.490651 |
| C3 | N24 | 1.391177 |
| C3 | C5 | 1.343141 |
| C4 | Pd19 | 2.213521 |
| C4 | C6 | 1.372174 |
| C4 | H9 | 1.085117 |
| C5 | H10 | 1.081056 |
| C5 | H12 | 1.080556 |
| C6 | Pd19 | 2.164106 |
| C6 | H14 | 1.084269 |
| C6 | H13 | 1.082341 |
| C15 | C17 | 1.331904 |
| C15 | H16 | 1.085545 |
| C17 | H18 | 1.084171 |
| Pd19 | Cl21 | 2.297176 |
| Pd19 | Cl20 | 2.291605 |
| Pd19 | N23 | 2.023737 |
| C22 | C42 | 1.445186 |
| C22 | N23 | 1.143218 |
| N24 | C29 | 1.452972 |
| N24 | C25 | 1.442789 |
| C25 | H26 | 1.099089 |
| C25 | H27 | 1.090375 |
| C25 | H28 | 1.089879 |
| C29 | H32 | 1.097591 |
| C29 | H30 | 1.089883 |
| C29 | H31 | 1.088151 |
| N33 | C34 | 1.447568 |
| N33 | C38 | 1.445838 |
| C34 | H36 | 1.100275 |
| C34 | H35 | 1.091116 |
| C34 | H37 | 1.090475 |
| C38 | H39 | 1.101276 |
| C38 | H41 | 1.090512 |
| C38 | H40 | 1.090199 |
| C42 | H43 | 1.087842 |
| C42 | H44 | 1.087780 |
| C42 | H45 | 1.087519 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1754.41270963 | Eh |
| Nuclear Repulsion | 2190.07836488 | Eh |
| Electronic Energy | -3944.49107451 | Eh |
| One Electron Energy | -6820.30447381 | Eh |
| Two Electron Energy | 2875.81339930 | Eh |
| Potential Energy | -3429.49092739 | Eh |
| Kinetic Energy | 1675.07821776 | Eh |
| Virial Ratio | 2.04736166 | |
| DLPNO-CCSD(T) CCSD Energy | -1758.84010366 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.03443841 | |
| T1 diagnostic | 0.013467863 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -144.60851 | 146.03592 | 1.42741 |
| y | 14.24214 | -14.60544 | -0.36330 |
| z | 43.55592 | -42.05774 | 1.49818 |
| μ [Debye] | 5.34021 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1754.41270963 | Eh |
| Final Single Point Energy | -1759.03443841 | |
| Nuclear Repulsion | 2190.07836488 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1758.84010366 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.03443841 |
Report data
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