GENERAL INFO
| Title: | DMA_C2-C6_3_5_INT_MN15_def2-QZVPP_gas_DLNPO-CCSDT_SINGLEPOINT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251199 |
| 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 | 1.575150 |
| C1 | C15 | 1.486439 |
| C1 | H7 | 1.093455 |
| C1 | H11 | 1.090089 |
| C2 | C4 | 1.520016 |
| C2 | N33 | 1.444893 |
| C2 | H8 | 1.095139 |
| C3 | C5 | 1.493243 |
| C3 | C17 | 1.460165 |
| C3 | N24 | 1.301515 |
| C4 | Pd19 | 2.014205 |
| C4 | C6 | 1.533325 |
| C4 | H9 | 1.093017 |
| C5 | C6 | 1.549090 |
| C5 | H12 | 1.092890 |
| C5 | H10 | 1.086491 |
| C6 | H13 | 1.090397 |
| C6 | H14 | 1.089392 |
| C15 | C17 | 1.340965 |
| C15 | H16 | 1.084669 |
| C17 | H18 | 1.083228 |
| Pd19 | Cl21 | 2.396930 |
| Pd19 | Cl20 | 2.299673 |
| Pd19 | N23 | 2.104693 |
| C22 | C42 | 1.452206 |
| C22 | N23 | 1.143853 |
| N24 | C29 | 1.461035 |
| N24 | C25 | 1.458893 |
| C25 | H26 | 1.091487 |
| C25 | H27 | 1.089051 |
| C25 | H28 | 1.083137 |
| C29 | H30 | 1.090268 |
| C29 | H31 | 1.087098 |
| C29 | H32 | 1.085747 |
| N33 | C38 | 1.444613 |
| N33 | C34 | 1.436750 |
| C34 | H36 | 1.107998 |
| C34 | H37 | 1.092556 |
| C34 | H35 | 1.089725 |
| C38 | H39 | 1.103969 |
| C38 | H40 | 1.089953 |
| C38 | H41 | 1.089531 |
| C42 | H45 | 1.087307 |
| C42 | H44 | 1.087291 |
| C42 | H43 | 1.087275 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1754.39349992 | Eh |
| Nuclear Repulsion | 2274.48677211 | Eh |
| Electronic Energy | -4028.88027203 | Eh |
| One Electron Energy | -6991.80851508 | Eh |
| Two Electron Energy | 2962.92824305 | Eh |
| Potential Energy | -3429.71138769 | Eh |
| Kinetic Energy | 1675.31788777 | Eh |
| Virial Ratio | 2.04720036 | |
| DLPNO-CCSD(T) CCSD Energy | -1758.83841166 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.03363935 | |
| T1 diagnostic | 0.013524659 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -112.66400 | 109.79364 | -2.87036 |
| y | 2.87142 | -5.10352 | -2.23210 |
| z | 23.98265 | -23.01132 | 0.97133 |
| μ [Debye] | 9.56632 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1754.39349992 | Eh |
| Nuclear Repulsion | 2274.48677211 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1758.83841166 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.03363935 |
Report data
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