GENERAL INFO
| Title: | DMA_C2-C6_3_5_TS2_MN15_def2-QZVPP_SMD_chloroform_DLNPO-CCSDT_SIN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250990 |
| 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 | 1.392592 |
| C1 | H11 | 1.084123 |
| C1 | H7 | 1.077356 |
| C2 | C4 | 1.486581 |
| C2 | N33 | 1.356133 |
| C2 | H8 | 1.084170 |
| C3 | C5 | 1.498917 |
| C3 | C17 | 1.398533 |
| C3 | N24 | 1.334974 |
| C4 | Pd19 | 2.037878 |
| C4 | C6 | 1.525311 |
| C4 | H9 | 1.091045 |
| C5 | C6 | 1.550260 |
| C5 | H12 | 1.087195 |
| C5 | H10 | 1.086198 |
| C6 | H14 | 1.093317 |
| C6 | H13 | 1.091641 |
| C15 | C17 | 1.398307 |
| C15 | H16 | 1.087739 |
| C17 | H18 | 1.079791 |
| Pd19 | Cl21 | 2.343213 |
| Pd19 | Cl20 | 2.326644 |
| Pd19 | N23 | 2.106716 |
| C22 | C42 | 1.448552 |
| C22 | N23 | 1.145201 |
| N24 | C25 | 1.458509 |
| N24 | C29 | 1.453836 |
| C25 | H27 | 1.091157 |
| C25 | H28 | 1.086386 |
| C25 | H26 | 1.086249 |
| C29 | H32 | 1.091781 |
| C29 | H30 | 1.088338 |
| C29 | H31 | 1.085579 |
| N33 | C38 | 1.444987 |
| N33 | C34 | 1.442604 |
| C34 | H36 | 1.098756 |
| C34 | H37 | 1.088660 |
| C34 | H35 | 1.088506 |
| C38 | H39 | 1.098191 |
| C38 | H41 | 1.088910 |
| C38 | H40 | 1.088241 |
| C42 | H43 | 1.087773 |
| C42 | H44 | 1.087705 |
| C42 | H45 | 1.087617 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1754.37946858 | Eh |
| Nuclear Repulsion | 2173.75503514 | Eh |
| Electronic Energy | -3928.13450371 | Eh |
| One Electron Energy | -6789.35932412 | Eh |
| Two Electron Energy | 2861.22482040 | Eh |
| Potential Energy | -3429.50976637 | Eh |
| Kinetic Energy | 1675.13029779 | Eh |
| Virial Ratio | 2.04730926 | |
| DLPNO-CCSD(T) CCSD Energy | -1758.81496766 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.01335371 | |
| T1 diagnostic | 0.014529766 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 130.37724 | -128.46471 | 1.91253 |
| y | 20.78453 | -21.46497 | -0.68044 |
| z | -12.45966 | 11.37767 | -1.08198 |
| μ [Debye] | 5.84695 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1754.37946858 | Eh |
| Final Single Point Energy | -1759.01335371 | |
| Nuclear Repulsion | 2173.75503514 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -1758.81496766 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -1759.01335371 |
Report data
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