GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-01-rxt/3j-iprjohnphos-01-rxt-orcasp 3j-iprjohnphos-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4502 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.145565 |
| Pd1 | O8 | 2.106158 |
| Pd1 | O2 | 1.988163 |
| Pd1 | P28 | 2.232917 |
| O2 | H3 | 0.978883 |
| O4 | B7 | 1.546633 |
| O4 | H6 | 0.978762 |
| O5 | B7 | 1.429108 |
| O5 | H26 | 0.970631 |
| B7 | O8 | 1.555714 |
| B7 | C9 | 1.613400 |
| O8 | H27 | 0.982699 |
| C9 | C10 | 1.395170 |
| C9 | C11 | 1.430428 |
| C10 | H21 | 1.103141 |
| C10 | C14 | 1.425154 |
| C11 | H19 | 1.100942 |
| C11 | C12 | 1.386972 |
| C12 | H20 | 1.102106 |
| C12 | C13 | 1.425917 |
| C13 | C18 | 1.426020 |
| C13 | C14 | 1.443484 |
| C14 | C15 | 1.426992 |
| C15 | H24 | 1.101869 |
| C15 | C16 | 1.387274 |
| C16 | C17 | 1.422189 |
| C16 | H25 | 1.100909 |
| C17 | H22 | 1.100833 |
| C17 | C18 | 1.387461 |
| C18 | H23 | 1.101744 |
| P28 | C29 | 1.851786 |
| P28 | C60 | 1.873306 |
| P28 | C50 | 1.874757 |
| C29 | C30 | 1.414692 |
| C29 | C38 | 1.425510 |
| C30 | C31 | 1.399902 |
| C30 | H37 | 1.099123 |
| C31 | C33 | 1.402056 |
| C31 | H32 | 1.100285 |
| C33 | H34 | 1.100443 |
| C33 | C35 | 1.398731 |
| C35 | C38 | 1.415017 |
| C35 | H36 | 1.100481 |
| C38 | C39 | 1.490788 |
| C39 | C48 | 1.411873 |
| C39 | C40 | 1.414854 |
| C40 | C42 | 1.404401 |
| C40 | H41 | 1.101068 |
| C42 | H43 | 1.100010 |
| C42 | C44 | 1.406228 |
| C44 | H45 | 1.100588 |
| C44 | C46 | 1.402665 |
| C46 | H47 | 1.100183 |
| C46 | C48 | 1.405873 |
| C48 | H49 | 1.097208 |
| C50 | H51 | 1.112259 |
| C50 | C52 | 1.535376 |
| C50 | C56 | 1.532949 |
| C52 | H54 | 1.109164 |
| C52 | H53 | 1.108396 |
| C52 | H55 | 1.109247 |
| C56 | H58 | 1.107841 |
| C56 | H57 | 1.107187 |
| C56 | H59 | 1.109484 |
| C60 | H61 | 1.111544 |
| C60 | C62 | 1.530584 |
| C60 | C66 | 1.532753 |
| C62 | H64 | 1.108904 |
| C62 | H65 | 1.110010 |
| C62 | H63 | 1.107701 |
| C66 | H68 | 1.106075 |
| C66 | H67 | 1.110294 |
| C66 | H69 | 1.109611 |
Solvation input
| CPCM Dielectric | -0.01677955Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1877.71088353 | Eh |
| Nuclear Repulsion | 4510.16048020 | Eh |
| Electronic Energy | -6387.87136373 | Eh |
| One Electron Energy | -11601.65447210 | Eh |
| Two Electron Energy | 5213.78310837 | Eh |
| Potential Energy | -3669.73669586 | Eh |
| Kinetic Energy | 1792.02581233 | Eh |
| Virial Ratio | 2.04781464 | |
| MP2 Energy | -1880.6317724 | Eh |
| Dispersion correction | -0.068184672 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.61294 | 17.64761 | 2.03466 |
| y | -54.68991 | 53.49626 | -1.19365 |
| z | 75.71388 | -74.50599 | 1.20789 |
| μ [Debye] | 6.73632 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1877.71088353 | Eh |
| CPCM Dielectric | -0.01677955 | Eh |
| Nuclear Repulsion | 4510.1604802 | Eh |
| MP2 Energy | -1880.6317724 | Eh |
| Dispersion correction | -0.068184672 | Eh |
Report data
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