GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-20-ts-t3-t4 3l-tbumephos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/954 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H39O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.130534 |
| Pd1 | C7 | 2.201771 |
| Pd1 | H5 | 1.930114 |
| Pd1 | O2 | 1.996883 |
| Pd1 | P24 | 2.337582 |
| O2 | H3 | 0.977811 |
| O4 | H6 | 0.982204 |
| O4 | H5 | 1.314052 |
| H5 | C7 | 1.357619 |
| C7 | C9 | 1.433451 |
| C7 | C8 | 1.400660 |
| C8 | H19 | 1.103076 |
| C8 | C12 | 1.424544 |
| C9 | C10 | 1.385072 |
| C9 | H17 | 1.099340 |
| C10 | H18 | 1.102001 |
| C10 | C11 | 1.428095 |
| C11 | C16 | 1.424890 |
| C11 | C12 | 1.444379 |
| C12 | C13 | 1.426755 |
| C13 | C14 | 1.386585 |
| C13 | H22 | 1.101414 |
| C14 | C15 | 1.421835 |
| C14 | H23 | 1.100560 |
| C15 | C16 | 1.387842 |
| C15 | H20 | 1.100749 |
| C16 | H21 | 1.101391 |
| P24 | C25 | 1.920915 |
| P24 | C38 | 1.934335 |
| P24 | C51 | 1.863163 |
| C25 | C30 | 1.537277 |
| C25 | C26 | 1.542325 |
| C25 | C34 | 1.540310 |
| C26 | H27 | 1.109817 |
| C26 | H28 | 1.111190 |
| C26 | H29 | 1.107964 |
| C30 | H33 | 1.105244 |
| C30 | H31 | 1.106476 |
| C30 | H32 | 1.111089 |
| C34 | H35 | 1.111124 |
| C34 | H36 | 1.109187 |
| C34 | H37 | 1.108219 |
| C38 | C43 | 1.540856 |
| C38 | C39 | 1.536973 |
| C38 | C47 | 1.544172 |
| C39 | H40 | 1.111132 |
| C39 | H42 | 1.106133 |
| C39 | H41 | 1.106758 |
| C43 | H44 | 1.111068 |
| C43 | H45 | 1.109654 |
| C43 | H46 | 1.107411 |
| C47 | H49 | 1.111168 |
| C47 | H48 | 1.107366 |
| C47 | H50 | 1.106584 |
| C51 | C60 | 1.422731 |
| C51 | C52 | 1.416308 |
| C52 | C53 | 1.399027 |
| C52 | H59 | 1.095551 |
| C53 | C55 | 1.401746 |
| C53 | H54 | 1.100412 |
| C55 | C57 | 1.397375 |
| C55 | H56 | 1.100525 |
| C57 | H58 | 1.100721 |
| C57 | C60 | 1.415636 |
| C60 | C61 | 1.494413 |
| C61 | C62 | 1.423783 |
| C61 | C73 | 1.408504 |
| C62 | C63 | 1.511273 |
| C62 | C67 | 1.411204 |
| C63 | H66 | 1.108080 |
| C63 | H64 | 1.107157 |
| C63 | H65 | 1.109673 |
| C67 | H68 | 1.101623 |
| C67 | C69 | 1.402976 |
| C69 | C70 | 1.401489 |
| C69 | H72 | 1.100639 |
| C70 | H71 | 1.099890 |
| C70 | C73 | 1.402688 |
| C73 | H74 | 1.097740 |
Solvation input
| CPCM Dielectric | -0.01544151Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1819.52240006 | Eh |
| Nuclear Repulsion | 4509.09835912 | Eh |
| Electronic Energy | -6328.62075918 | Eh |
| One Electron Energy | -11514.90348647 | Eh |
| Two Electron Energy | 5186.28272729 | Eh |
| Potential Energy | -3553.32985976 | Eh |
| Kinetic Energy | 1733.80745969 | Eh |
| Virial Ratio | 2.04943740 | |
| MP2 Energy | -1822.44798677 | Eh |
| Dispersion correction | -0.071995273 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.60854 | -45.22627 | 1.38227 |
| y | 7.85933 | -8.02194 | -0.16261 |
| z | -6.15656 | 5.73730 | -0.41927 |
| μ [Debye] | 3.69472 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1819.52240006 | Eh |
| CPCM Dielectric | -0.01544151 | Eh |
| Nuclear Repulsion | 4509.09835912 | Eh |
| MP2 Energy | -1822.44798677 | Eh |
| Dispersion correction | -0.071995273 | Eh |
Report data
This HTML file
