GENERAL INFO
| Title: | DMA_C2-C6_3_5_reactant_MN15_def2-QZVPP_gas_DLNPO-CCSDT_SINGLEPOI |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250988 |
| 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 | 1.545896 |
| C1 | C15 | 1.498355 |
| C1 | H11 | 1.093722 |
| C1 | H7 | 1.093333 |
| C2 | C4 | 1.501163 |
| C2 | N33 | 1.455212 |
| C2 | H8 | 1.088821 |
| C3 | C17 | 1.490514 |
| C3 | N24 | 1.394063 |
| C3 | C5 | 1.340350 |
| C4 | Pd19 | 2.202662 |
| C4 | C6 | 1.372791 |
| C4 | H9 | 1.085383 |
| C5 | H12 | 1.079908 |
| C5 | H10 | 1.079881 |
| C6 | Pd19 | 2.159604 |
| C6 | H14 | 1.084018 |
| C6 | H13 | 1.082019 |
| C15 | C17 | 1.331464 |
| C15 | H16 | 1.085617 |
| C17 | H18 | 1.083822 |
| Pd19 | Cl21 | 2.295965 |
| Pd19 | Cl20 | 2.279897 |
| Pd19 | N23 | 2.024310 |
| C22 | C42 | 1.449894 |
| C22 | N23 | 1.141587 |
| N24 | C29 | 1.452707 |
| N24 | C25 | 1.441309 |
| C25 | H26 | 1.099386 |
| C25 | H27 | 1.090624 |
| C25 | H28 | 1.090229 |
| C29 | H32 | 1.097716 |
| C29 | H30 | 1.089562 |
| C29 | H31 | 1.088396 |
| N33 | C34 | 1.446076 |
| N33 | C38 | 1.442888 |
| C34 | H36 | 1.101108 |
| C34 | H35 | 1.090844 |
| C34 | H37 | 1.090246 |
| C38 | H39 | 1.102345 |
| C38 | H41 | 1.090518 |
| C38 | H40 | 1.089783 |
| C42 | H43 | 1.087282 |
| C42 | H44 | 1.087220 |
| C42 | H45 | 1.087076 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1754.41070795 | Eh |
| Nuclear Repulsion | 2204.74385072 | Eh |
| Electronic Energy | -3959.15455867 | Eh |
| One Electron Energy | -6849.70402135 | Eh |
| Two Electron Energy | 2890.54946268 | Eh |
| Potential Energy | -3429.55376313 | Eh |
| Kinetic Energy | 1675.14305518 | Eh |
| Virial Ratio | 2.04731993 | |
| DLPNO-CCSD(T) CCSD Energy | -1758.84037198 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.03480628 | |
| T1 diagnostic | 0.013422583 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -141.04849 | 142.52809 | 1.47961 |
| y | 11.71497 | -12.13559 | -0.42063 |
| z | 43.52818 | -42.07124 | 1.45695 |
| μ [Debye] | 5.38529 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1754.41070795 | Eh |
| Final Single Point Energy | -1759.03480628 | |
| Nuclear Repulsion | 2204.74385072 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1758.84037198 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.03480628 |
Report data
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