GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-44-ts-t3-p1 9f-pcpr3-44-ts-t3-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/366 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H40O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C6 | 2.019439 |
| Pd1 | P23 | 2.382782 |
| Pd1 | O2 | 2.027448 |
| O2 | H3 | 0.977773 |
| O4 | H73 | 0.980369 |
| O4 | H5 | 0.992353 |
| C6 | C8 | 1.431994 |
| C6 | C7 | 1.393403 |
| C7 | H18 | 1.102760 |
| C7 | C11 | 1.429221 |
| C8 | H16 | 1.100260 |
| C8 | C9 | 1.388318 |
| C9 | H17 | 1.102528 |
| C9 | C10 | 1.426179 |
| C10 | C15 | 1.425181 |
| C10 | C11 | 1.442418 |
| C11 | C12 | 1.426506 |
| C12 | H21 | 1.101758 |
| C12 | C13 | 1.387689 |
| C13 | C14 | 1.421495 |
| C13 | H22 | 1.100973 |
| C14 | C15 | 1.387957 |
| C14 | H19 | 1.100758 |
| C15 | H20 | 1.101785 |
| P23 | C32 | 1.827674 |
| P23 | C40 | 1.824971 |
| P23 | C24 | 1.846881 |
| C24 | H31 | 1.103028 |
| C24 | C28 | 1.510968 |
| C24 | C25 | 1.525653 |
| C25 | H27 | 1.101896 |
| C25 | H26 | 1.102198 |
| C25 | C28 | 1.507720 |
| C28 | H29 | 1.101166 |
| C28 | H30 | 1.101486 |
| C32 | C37 | 1.519339 |
| C32 | C34 | 1.521463 |
| C32 | H33 | 1.104333 |
| C34 | C37 | 1.501243 |
| C34 | H36 | 1.104024 |
| C34 | H35 | 1.101518 |
| C37 | H39 | 1.106370 |
| C37 | H38 | 1.100947 |
| C40 | C45 | 1.518376 |
| C40 | H41 | 1.104533 |
| C40 | C42 | 1.518781 |
| C42 | H43 | 1.100781 |
| C42 | H44 | 1.101375 |
| C42 | C45 | 1.503296 |
| C45 | H46 | 1.104392 |
| C45 | H47 | 1.101072 |
| P48 | C49 | 1.839982 |
| P48 | C57 | 1.839273 |
| P48 | C65 | 1.850590 |
| C49 | C53 | 1.515779 |
| C49 | H56 | 1.105014 |
| C49 | C50 | 1.518954 |
| C50 | H52 | 1.106442 |
| C50 | H51 | 1.101515 |
| C50 | C53 | 1.502996 |
| C53 | H54 | 1.101263 |
| C53 | H55 | 1.101048 |
| C57 | H58 | 1.104977 |
| C57 | C62 | 1.520997 |
| C57 | C59 | 1.519225 |
| C59 | H60 | 1.100708 |
| C59 | H61 | 1.102201 |
| C59 | C62 | 1.502342 |
| C62 | H63 | 1.101187 |
| C62 | H64 | 1.102937 |
| C65 | C70 | 1.513275 |
| C65 | H66 | 1.104162 |
| C65 | C67 | 1.514884 |
| C67 | H69 | 1.102082 |
| C67 | H68 | 1.102057 |
| C67 | C70 | 1.510131 |
| C70 | H71 | 1.101237 |
| C70 | H72 | 1.101574 |
Solvation input
| CPCM Dielectric | -0.01657140Eh |
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 | -2047.07067954 | Eh |
| Nuclear Repulsion | 4449.01978542 | Eh |
| Electronic Energy | -6496.09046497 | Eh |
| One Electron Energy | -11715.53245602 | Eh |
| Two Electron Energy | 5219.44199106 | Eh |
| Potential Energy | -4008.63383590 | Eh |
| Kinetic Energy | 1961.56315636 | Eh |
| Virial Ratio | 2.04359152 | |
| MP2 Energy | -2049.86803506 | Eh |
| Dispersion correction | -0.067371921 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.57929 | -18.06396 | -2.48467 |
| y | 62.60008 | -60.27080 | 2.32928 |
| z | -3.41734 | 2.19605 | -1.22129 |
| μ [Debye] | 9.19649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2047.07067954 | Eh |
| CPCM Dielectric | -0.0165714 | Eh |
| Nuclear Repulsion | 4449.01978542 | Eh |
| MP2 Energy | -2049.86803506 | Eh |
| Dispersion correction | -0.067371921 | Eh |
Report data
This HTML file
