GENERAL INFO
| Title: | DMA_C2-C6_3_5_TS1_MN15_def2-QZVPP_gas_DLNPO-CCSDT_SINGLEPOINT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251201 |
| 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 | 1.559578 |
| C1 | C15 | 1.496973 |
| C1 | H7 | 1.095291 |
| C1 | H11 | 1.090825 |
| C2 | C4 | 1.509526 |
| C2 | N33 | 1.450476 |
| C2 | H8 | 1.094782 |
| C3 | C17 | 1.479316 |
| C3 | C5 | 1.393652 |
| C3 | N24 | 1.340814 |
| C4 | Pd19 | 2.073395 |
| C4 | C6 | 1.421457 |
| C4 | H9 | 1.087961 |
| C5 | H10 | 1.080477 |
| C5 | H12 | 1.079718 |
| C6 | H13 | 1.083330 |
| C6 | H14 | 1.078266 |
| C15 | C17 | 1.331391 |
| C15 | H16 | 1.084764 |
| C17 | H18 | 1.085206 |
| Pd19 | Cl21 | 2.348232 |
| Pd19 | Cl20 | 2.285090 |
| Pd19 | N23 | 2.066051 |
| C22 | C42 | 1.451258 |
| C22 | N23 | 1.142814 |
| N24 | C29 | 1.453700 |
| N24 | C25 | 1.450674 |
| C25 | H28 | 1.092196 |
| C25 | H26 | 1.090860 |
| C25 | H27 | 1.084753 |
| C29 | H32 | 1.092394 |
| C29 | H30 | 1.089688 |
| C29 | H31 | 1.085676 |
| N33 | C38 | 1.445319 |
| N33 | C34 | 1.439639 |
| C34 | H36 | 1.105704 |
| C34 | H37 | 1.091966 |
| C34 | H35 | 1.089803 |
| C38 | H39 | 1.103118 |
| C38 | H41 | 1.090390 |
| C38 | H40 | 1.089938 |
| C42 | H43 | 1.087244 |
| C42 | H44 | 1.087209 |
| C42 | H45 | 1.087150 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1754.35523638 | Eh |
| Nuclear Repulsion | 2252.85754979 | Eh |
| Electronic Energy | -4007.21278618 | Eh |
| One Electron Energy | -6947.38003264 | Eh |
| Two Electron Energy | 2940.16724646 | Eh |
| Potential Energy | -3429.54465749 | Eh |
| Kinetic Energy | 1675.18942110 | Eh |
| Virial Ratio | 2.04725783 | |
| DLPNO-CCSD(T) CCSD Energy | -1758.80162574 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.00020273 | |
| T1 diagnostic | 0.013854668 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -116.61488 | 115.83801 | -0.77687 |
| y | 6.24029 | -7.79631 | -1.55601 |
| z | 27.39699 | -26.43527 | 0.96172 |
| μ [Debye] | 5.05148 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1754.35523638 | Eh |
| Final Single Point Energy | -1759.00020273 | |
| Nuclear Repulsion | 2252.85754979 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1758.80162574 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.00020273 |
Report data
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