GENERAL INFO
| Title: | DMA_C2-C6_3_5_product_MN15_def2-QZVPP_SMD_chloroform_DLNPO-CCSDT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251204 |
| 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 | 1.338126 |
| C1 | H11 | 1.082320 |
| C1 | H7 | 1.081215 |
| C2 | C4 | 1.430064 |
| C2 | N33 | 1.307782 |
| C2 | H8 | 1.084977 |
| C3 | C5 | 1.504832 |
| C3 | N24 | 1.381398 |
| C3 | C17 | 1.362012 |
| C4 | Pd19 | 2.073554 |
| C4 | C6 | 1.517927 |
| C4 | H9 | 1.085682 |
| C5 | C6 | 1.540156 |
| C5 | H12 | 1.092084 |
| C5 | H10 | 1.087105 |
| C6 | H13 | 1.090114 |
| C6 | H14 | 1.089564 |
| C15 | C17 | 1.457388 |
| C15 | H16 | 1.087418 |
| C17 | H18 | 1.083237 |
| Pd19 | Cl21 | 2.327154 |
| Pd19 | Cl20 | 2.308501 |
| Pd19 | N23 | 2.070460 |
| C22 | C42 | 1.447594 |
| C22 | N23 | 1.144445 |
| N24 | C25 | 1.450506 |
| N24 | C29 | 1.442124 |
| C25 | H27 | 1.096242 |
| C25 | H26 | 1.089707 |
| C25 | H28 | 1.084652 |
| C29 | H30 | 1.097529 |
| C29 | H32 | 1.091873 |
| C29 | H31 | 1.088449 |
| N33 | C34 | 1.451709 |
| N33 | C38 | 1.451379 |
| C34 | H36 | 1.091020 |
| C34 | H35 | 1.089869 |
| C34 | H37 | 1.086629 |
| C38 | H40 | 1.091404 |
| C38 | H39 | 1.088977 |
| C38 | H41 | 1.083555 |
| C42 | H44 | 1.087716 |
| C42 | H43 | 1.087689 |
| C42 | H45 | 1.087578 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1754.43340362 | Eh |
| Nuclear Repulsion | 2204.89945863 | Eh |
| Electronic Energy | -3959.33286225 | Eh |
| One Electron Energy | -6850.64982365 | Eh |
| Two Electron Energy | 2891.31696141 | Eh |
| Potential Energy | -3429.56057538 | Eh |
| Kinetic Energy | 1675.12717177 | Eh |
| Virial Ratio | 2.04734341 | |
| DLPNO-CCSD(T) CCSD Energy | -1758.86174005 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.05675369 | |
| T1 diagnostic | 0.013761956 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -133.67414 | 134.08382 | 0.40968 |
| y | 1.10680 | -1.55698 | -0.45018 |
| z | 22.81483 | -21.07920 | 1.73563 |
| μ [Debye] | 4.67506 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1754.43340362 | Eh |
| Final Single Point Energy | -1759.05675369 | |
| Nuclear Repulsion | 2204.89945863 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1758.86174005 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.05675369 |
Report data
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