GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee02-ts-ecrxt-ec1/3h-ptbu3-6omee02-ts-ecrxt-ec1-orcasp 3h_ptbu3_6omee02_ts_ecrxt_ec1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5558 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H50BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.012436 |
| Pd1 | O57 | 2.110904 |
| Pd1 | P4 | 2.273048 |
| O2 | H3 | 0.980958 |
| P4 | C35 | 1.930871 |
| P4 | C18 | 1.934567 |
| P4 | C5 | 1.933783 |
| C5 | C10 | 1.538050 |
| C5 | C14 | 1.548286 |
| C5 | C6 | 1.538642 |
| C6 | H7 | 1.105283 |
| C6 | H9 | 1.109413 |
| C6 | H8 | 1.104224 |
| C10 | H11 | 1.105395 |
| C10 | H13 | 1.106010 |
| C10 | H12 | 1.111197 |
| C14 | H15 | 1.108514 |
| C14 | H16 | 1.109329 |
| C14 | H17 | 1.102978 |
| C18 | C23 | 1.541587 |
| C18 | C19 | 1.540385 |
| C18 | C27 | 1.542017 |
| C19 | H22 | 1.111008 |
| C19 | H20 | 1.106224 |
| C19 | H21 | 1.104795 |
| C23 | H24 | 1.101482 |
| C23 | H26 | 1.104429 |
| C23 | H25 | 1.110982 |
| C27 | H28 | 1.104795 |
| C27 | H29 | 1.110137 |
| C27 | H30 | 1.108540 |
| C31 | C35 | 1.538275 |
| C31 | H33 | 1.110959 |
| C31 | H34 | 1.105972 |
| C31 | H32 | 1.106185 |
| C35 | C40 | 1.541705 |
| C35 | C36 | 1.544783 |
| C36 | H38 | 1.110829 |
| C36 | H37 | 1.103246 |
| C36 | H39 | 1.107780 |
| C40 | H41 | 1.110692 |
| C40 | H42 | 1.109177 |
| C40 | H43 | 1.106015 |
| H44 | C48 | 1.108362 |
| H45 | C47 | 1.105680 |
| H46 | C47 | 1.109413 |
| C47 | C54 | 1.531543 |
| C47 | H51 | 1.108137 |
| C48 | C53 | 1.541485 |
| C48 | H49 | 1.109145 |
| C48 | H50 | 1.108390 |
| H52 | C55 | 1.105586 |
| C53 | C54 | 1.587268 |
| C53 | O63 | 1.430235 |
| C53 | C55 | 1.529072 |
| C54 | O58 | 1.428320 |
| C54 | C62 | 1.538893 |
| C55 | H64 | 1.109058 |
| C55 | H56 | 1.108994 |
| O57 | B61 | 1.556119 |
| O57 | H59 | 0.976955 |
| O58 | B61 | 1.449547 |
| H60 | C62 | 1.108549 |
| B61 | C67 | 1.638949 |
| B61 | O63 | 1.474276 |
| C62 | H66 | 1.106473 |
| C62 | H65 | 1.107572 |
| C67 | C68 | 1.408259 |
| C67 | C69 | 1.435276 |
| C68 | H79 | 1.101760 |
| C68 | C72 | 1.426871 |
| C69 | C70 | 1.382247 |
| C69 | H77 | 1.100478 |
| C70 | H78 | 1.102116 |
| C70 | C71 | 1.430862 |
| C71 | C76 | 1.423000 |
| C71 | C72 | 1.439323 |
| C72 | C73 | 1.426594 |
| C73 | C74 | 1.382048 |
| C73 | H81 | 1.101235 |
| C74 | H82 | 1.099517 |
| C74 | C75 | 1.427912 |
| C75 | C76 | 1.396528 |
| C75 | O83 | 1.359962 |
| C76 | H80 | 1.098583 |
| O83 | C84 | 1.414823 |
| C84 | H86 | 1.105671 |
| C84 | H87 | 1.113152 |
| C84 | H85 | 1.113434 |
Solvation input
| CPCM Dielectric | -0.01670263Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
| B | 1.9200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2000.14853422 | Eh |
| Nuclear Repulsion | 5355.77852783 | Eh |
| Electronic Energy | -7355.92706205 | Eh |
| One Electron Energy | -13456.37384288 | Eh |
| Two Electron Energy | 6100.44678083 | Eh |
| Potential Energy | -3914.18204640 | Eh |
| Kinetic Energy | 1914.03351218 | Eh |
| Virial Ratio | 2.04499139 | |
| MP2 Energy | -2003.37607119 | Eh |
| Dispersion correction | -0.078103375 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.38919 | 39.51322 | -2.87597 |
| y | -55.57402 | 56.03818 | 0.46416 |
| z | 62.52008 | -60.58288 | 1.93719 |
| μ [Debye] | 8.89243 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2000.14853422 | Eh |
| CPCM Dielectric | -0.01670263 | Eh |
| Nuclear Repulsion | 5355.77852783 | Eh |
| MP2 Energy | -2003.37607119 | Eh |
| Dispersion correction | -0.078103375 | Eh |
Report data
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