GENERAL INFO
| Title: | DMA_C2-C6_3_3_TS_MN15_def2-QZVPP_SMD_chloroform_DLNPO-CCSDT_SING |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250996 |
| 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 | 1.628598 |
| C1 | C14 | 1.450901 |
| C1 | H41 | 1.087604 |
| C1 | H7 | 1.085933 |
| C2 | C4 | 1.501196 |
| C2 | N32 | 1.433246 |
| C2 | H8 | 1.090848 |
| C3 | C15 | 1.497141 |
| C3 | N22 | 1.395430 |
| C3 | C5 | 1.338312 |
| C4 | Pd17 | 2.042343 |
| C4 | C6 | 1.455971 |
| C4 | H9 | 1.089208 |
| C5 | H10 | 1.081835 |
| C5 | H11 | 1.079561 |
| C6 | H13 | 1.086715 |
| C6 | H12 | 1.084659 |
| C14 | C15 | 1.390516 |
| C14 | H31 | 1.084639 |
| C15 | H16 | 1.083839 |
| Pd17 | Cl19 | 2.319348 |
| Pd17 | Cl18 | 2.315380 |
| Pd17 | N21 | 2.078381 |
| C20 | C42 | 1.447915 |
| C20 | N21 | 1.144636 |
| N22 | C27 | 1.452233 |
| N22 | C23 | 1.445400 |
| C23 | H24 | 1.098629 |
| C23 | H26 | 1.090739 |
| C23 | H25 | 1.089800 |
| C27 | H30 | 1.097247 |
| C27 | H29 | 1.090695 |
| C27 | H28 | 1.088723 |
| N32 | C33 | 1.447126 |
| N32 | C34 | 1.445373 |
| C33 | H35 | 1.102981 |
| C33 | H37 | 1.089867 |
| C33 | H36 | 1.089572 |
| C34 | H39 | 1.101316 |
| C34 | H40 | 1.090427 |
| C34 | H38 | 1.089728 |
| C42 | H43 | 1.087815 |
| C42 | H44 | 1.087709 |
| C42 | H45 | 1.087674 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1754.34440238 | Eh |
| Nuclear Repulsion | 2231.02732729 | Eh |
| Electronic Energy | -3985.37172967 | Eh |
| One Electron Energy | -6903.63720265 | Eh |
| Two Electron Energy | 2918.26547298 | Eh |
| Potential Energy | -3429.45957791 | Eh |
| Kinetic Energy | 1675.11517553 | Eh |
| Virial Ratio | 2.04729778 | |
| DLPNO-CCSD(T) CCSD Energy | -1758.78620648 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1758.98429474 | |
| T1 diagnostic | 0.013821908 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 131.93558 | -130.72809 | 1.20750 |
| y | 10.87833 | -10.92662 | -0.04829 |
| z | 14.10747 | -14.73027 | -0.62280 |
| μ [Debye] | 3.45559 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1754.34440238 | Eh |
| Nuclear Repulsion | 2231.02732729 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1758.78620648 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1758.98429474 |
Report data
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