GENERAL INFO
| Title: | DMA_C2-C6_3_5_TS2_MN15_def2-QZVPP_gas_DLNPO-CCSDT_SINGLEPOINT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251207 |
| 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 | 1.405091 |
| C1 | H11 | 1.084989 |
| C1 | H7 | 1.076574 |
| C2 | C4 | 1.484582 |
| C2 | N33 | 1.365724 |
| C2 | H8 | 1.084917 |
| C3 | C5 | 1.501585 |
| C3 | C17 | 1.407999 |
| C3 | N24 | 1.329127 |
| C4 | Pd19 | 2.033272 |
| C4 | C6 | 1.541564 |
| C4 | H9 | 1.090020 |
| C5 | C6 | 1.540777 |
| C5 | H12 | 1.091150 |
| C5 | H10 | 1.085230 |
| C6 | H13 | 1.090692 |
| C6 | H14 | 1.090215 |
| C15 | C17 | 1.390065 |
| C15 | H16 | 1.087140 |
| C17 | H18 | 1.079801 |
| Pd19 | Cl21 | 2.372178 |
| Pd19 | Cl20 | 2.299445 |
| Pd19 | N23 | 2.088013 |
| C22 | C42 | 1.451917 |
| C22 | N23 | 1.143505 |
| N24 | C29 | 1.455746 |
| N24 | C25 | 1.454584 |
| C25 | H26 | 1.092514 |
| C25 | H27 | 1.088880 |
| C25 | H28 | 1.082799 |
| C29 | H32 | 1.090593 |
| C29 | H30 | 1.090074 |
| C29 | H31 | 1.085533 |
| N33 | C38 | 1.445723 |
| N33 | C34 | 1.438883 |
| C34 | H36 | 1.101556 |
| C34 | H37 | 1.089593 |
| C34 | H35 | 1.088150 |
| C38 | H39 | 1.098881 |
| C38 | H41 | 1.089207 |
| C38 | H40 | 1.088167 |
| C42 | H45 | 1.087307 |
| C42 | H43 | 1.087260 |
| C42 | H44 | 1.087178 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1754.36875608 | Eh |
| Nuclear Repulsion | 2254.32651222 | Eh |
| Electronic Energy | -4008.69526830 | Eh |
| One Electron Energy | -6950.70138358 | Eh |
| Two Electron Energy | 2942.00611528 | Eh |
| Potential Energy | -3429.59614921 | Eh |
| Kinetic Energy | 1675.22739312 | Eh |
| Virial Ratio | 2.04724216 | |
| DLPNO-CCSD(T) CCSD Energy | -1758.81596574 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.01542045 | |
| T1 diagnostic | 0.014406807 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -113.16625 | 111.84952 | -1.31673 |
| y | 3.52072 | -5.16774 | -1.64702 |
| z | 20.28485 | -19.02447 | 1.26039 |
| μ [Debye] | 6.24426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1754.36875608 | Eh |
| Nuclear Repulsion | 2254.32651222 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1758.81596574 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.01542045 |
Report data
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