GENERAL INFO
| Title: | DMA_C2-C6_3_3_product_MN15_def2-QZVPP_SMD_chloroform_DLNPO-CCSDT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250991 |
| 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 | C14 | 1.327225 |
| C1 | H7 | 1.084061 |
| C1 | H41 | 1.082838 |
| C2 | C4 | 1.426531 |
| C2 | N32 | 1.307492 |
| C2 | H8 | 1.084669 |
| C3 | C15 | 1.517899 |
| C3 | N22 | 1.391876 |
| C3 | C5 | 1.344803 |
| C4 | Pd17 | 2.072766 |
| C4 | C6 | 1.518755 |
| C4 | H9 | 1.085748 |
| C5 | H11 | 1.079469 |
| C5 | H10 | 1.079288 |
| C6 | C15 | 1.543208 |
| C6 | H13 | 1.091464 |
| C6 | H12 | 1.090498 |
| C14 | C15 | 1.507215 |
| C14 | H31 | 1.087625 |
| C15 | H16 | 1.095293 |
| Pd17 | Cl19 | 2.324483 |
| Pd17 | Cl18 | 2.309263 |
| Pd17 | N21 | 2.070670 |
| C20 | C42 | 1.447487 |
| C20 | N21 | 1.144428 |
| N22 | C27 | 1.450258 |
| N22 | C23 | 1.443171 |
| C23 | H24 | 1.098768 |
| C23 | H26 | 1.090257 |
| C23 | H25 | 1.088075 |
| C27 | H30 | 1.097560 |
| C27 | H29 | 1.088380 |
| C27 | H28 | 1.087975 |
| N32 | C33 | 1.453670 |
| N32 | C34 | 1.452510 |
| C33 | H37 | 1.091104 |
| C33 | H35 | 1.090644 |
| C33 | H36 | 1.085813 |
| C34 | H38 | 1.089841 |
| C34 | H39 | 1.088952 |
| C34 | H40 | 1.086056 |
| C42 | H44 | 1.087744 |
| C42 | H45 | 1.087638 |
| C42 | H43 | 1.087638 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1754.42867444 | Eh |
| Nuclear Repulsion | 2159.93175075 | Eh |
| Electronic Energy | -3914.36042519 | Eh |
| One Electron Energy | -6761.14108626 | Eh |
| Two Electron Energy | 2846.78066107 | Eh |
| Potential Energy | -3429.55437578 | Eh |
| Kinetic Energy | 1675.12570134 | Eh |
| Virial Ratio | 2.04734151 | |
| DLPNO-CCSD(T) CCSD Energy | -1758.85471298 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.04951918 | |
| T1 diagnostic | 0.013664159 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 137.49587 | -138.31253 | -0.81666 |
| y | 19.27360 | -17.97120 | 1.30240 |
| z | 9.09622 | -8.78919 | 0.30703 |
| μ [Debye] | 3.98459 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1754.42867444 | Eh |
| Final Single Point Energy | -1759.04951918 | |
| Nuclear Repulsion | 2159.93175075 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1758.85471298 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.04951918 |
Report data
This HTML file
