GENERAL INFO
| Title: | DMA_C2-C6_3_3_TS_MN15_def2-QZVPP_gas_DLNPO-CCSDT_SINGLEPOINT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/251209 |
| 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 | 1.729591 |
| C1 | C14 | 1.423727 |
| C1 | H41 | 1.086392 |
| C1 | H7 | 1.084702 |
| C2 | C4 | 1.480870 |
| C2 | N32 | 1.408357 |
| C2 | H8 | 1.089205 |
| C3 | C15 | 1.497872 |
| C3 | N22 | 1.402387 |
| C3 | C5 | 1.335882 |
| C4 | Pd17 | 2.056970 |
| C4 | C6 | 1.442643 |
| C4 | H9 | 1.086801 |
| C5 | H10 | 1.081451 |
| C5 | H11 | 1.078842 |
| C6 | H13 | 1.086430 |
| C6 | H12 | 1.083888 |
| C14 | C15 | 1.399792 |
| C14 | H31 | 1.085604 |
| C15 | H16 | 1.085139 |
| Pd17 | Cl19 | 2.307387 |
| Pd17 | Cl18 | 2.304329 |
| Pd17 | N21 | 2.049874 |
| C20 | C42 | 1.451217 |
| C20 | N21 | 1.142693 |
| N22 | C27 | 1.450344 |
| N22 | C23 | 1.446764 |
| C23 | H24 | 1.098963 |
| C23 | H26 | 1.090978 |
| C23 | H25 | 1.090493 |
| C27 | H30 | 1.097777 |
| C27 | H29 | 1.091496 |
| C27 | H28 | 1.088801 |
| N32 | C33 | 1.444181 |
| N32 | C34 | 1.440554 |
| C33 | H35 | 1.103527 |
| C33 | H37 | 1.090481 |
| C33 | H36 | 1.088710 |
| C34 | H39 | 1.101316 |
| C34 | H40 | 1.089844 |
| C34 | H38 | 1.089286 |
| C42 | H43 | 1.087249 |
| C42 | H44 | 1.087186 |
| C42 | H45 | 1.087184 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1754.33899588 | Eh |
| Nuclear Repulsion | 2242.05872450 | Eh |
| Electronic Energy | -3996.39772039 | Eh |
| One Electron Energy | -6925.63554171 | Eh |
| Two Electron Energy | 2929.23782133 | Eh |
| Potential Energy | -3429.50702243 | Eh |
| Kinetic Energy | 1675.16802655 | Eh |
| Virial Ratio | 2.04726151 | |
| DLPNO-CCSD(T) CCSD Energy | -1758.78617628 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1758.98600957 | |
| T1 diagnostic | 0.013993598 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 129.22443 | -128.62069 | 0.60373 |
| y | 11.04727 | -10.91968 | 0.12759 |
| z | 14.93414 | -15.24123 | -0.30709 |
| μ [Debye] | 1.75196 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1754.33899588 | Eh |
| Nuclear Repulsion | 2242.0587245 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1758.78617628 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1758.98600957 |
Report data
This HTML file
