GENERAL INFO
| Title: | DMA_C2-C6_3_5_TS1_MN15_def2-QZVPP_SMD_chloroform_DLNPO-CCSDT_SIN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251202 |
| 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 | 1.558832 |
| C1 | C15 | 1.498531 |
| C1 | H7 | 1.094228 |
| C1 | H11 | 1.090234 |
| C2 | C4 | 1.509864 |
| C2 | N33 | 1.455644 |
| C2 | H8 | 1.094355 |
| C3 | C17 | 1.476207 |
| C3 | C5 | 1.385392 |
| C3 | N24 | 1.344403 |
| C4 | Pd19 | 2.086639 |
| C4 | C6 | 1.412005 |
| C4 | H9 | 1.087205 |
| C5 | H10 | 1.080022 |
| C5 | H12 | 1.079933 |
| C6 | H13 | 1.081944 |
| C6 | H14 | 1.079751 |
| C15 | C17 | 1.333468 |
| C15 | H16 | 1.084977 |
| C17 | H18 | 1.085199 |
| Pd19 | Cl21 | 2.332243 |
| Pd19 | Cl20 | 2.305648 |
| Pd19 | N23 | 2.074811 |
| C22 | C42 | 1.447363 |
| C22 | N23 | 1.144424 |
| N24 | C29 | 1.452457 |
| N24 | C25 | 1.450273 |
| C25 | H28 | 1.092002 |
| C25 | H27 | 1.090470 |
| C25 | H26 | 1.086680 |
| C29 | H32 | 1.092312 |
| C29 | H30 | 1.089334 |
| C29 | H31 | 1.086091 |
| N33 | C38 | 1.447106 |
| N33 | C34 | 1.443697 |
| C34 | H36 | 1.103657 |
| C34 | H37 | 1.091428 |
| C34 | H35 | 1.090268 |
| C38 | H39 | 1.101917 |
| C38 | H41 | 1.090611 |
| C38 | H40 | 1.090285 |
| C42 | H44 | 1.087844 |
| C42 | H43 | 1.087622 |
| C42 | H45 | 1.087621 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1754.36410020 | Eh |
| Nuclear Repulsion | 2215.02553156 | Eh |
| Electronic Energy | -3969.38963176 | Eh |
| One Electron Energy | -6871.40684396 | Eh |
| Two Electron Energy | 2902.01721220 | Eh |
| Potential Energy | -3429.46565403 | Eh |
| Kinetic Energy | 1675.10155383 | Eh |
| Virial Ratio | 2.04731805 | |
| DLPNO-CCSD(T) CCSD Energy | -1758.80314368 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.00073684 | |
| T1 diagnostic | 0.013889542 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 121.09060 | -120.50416 | 0.58645 |
| y | 15.04727 | -16.31771 | -1.27044 |
| z | -23.55478 | 22.51732 | -1.03746 |
| μ [Debye] | 4.42759 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1754.3641002 | Eh |
| Nuclear Repulsion | 2215.02553156 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1758.80314368 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.00073684 |
Report data
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