GENERAL INFO
| Title: | /3n-tbuxphos/3n-tbuxphos-67-t3ob-2h2o 3n-tbuxphos-67-t3ob-2h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/847 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H52BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P16 | 2.255234 |
| Pd1 | O2 | 2.088478 |
| Pd1 | O4 | 2.175767 |
| Pd1 | O6 | 2.041503 |
| O2 | B3 | 1.345921 |
| B3 | O5 | 1.384985 |
| B3 | O4 | 1.428327 |
| O4 | H11 | 1.010799 |
| O5 | H12 | 0.975215 |
| O6 | H7 | 0.982390 |
| O8 | H9 | 0.972510 |
| O8 | H10 | 1.053263 |
| O13 | H15 | 0.986080 |
| O13 | H14 | 0.977344 |
| P16 | C17 | 1.930719 |
| P16 | C76 | 1.929127 |
| P16 | C30 | 1.864277 |
| C17 | C22 | 1.536993 |
| C17 | C26 | 1.542810 |
| C17 | C18 | 1.537761 |
| C18 | H21 | 1.105533 |
| C18 | H19 | 1.110788 |
| C18 | H20 | 1.107579 |
| C22 | H24 | 1.110722 |
| C22 | H23 | 1.106351 |
| C22 | H25 | 1.106928 |
| C26 | H27 | 1.105346 |
| C26 | H29 | 1.103338 |
| C26 | H28 | 1.111034 |
| C30 | C31 | 1.427720 |
| C30 | C75 | 1.415912 |
| C31 | C32 | 1.415026 |
| C31 | C37 | 1.502741 |
| C32 | C33 | 1.398796 |
| C32 | H89 | 1.100037 |
| C33 | C35 | 1.400445 |
| C33 | H34 | 1.100454 |
| C35 | C75 | 1.399648 |
| C35 | H36 | 1.100317 |
| C37 | C64 | 1.422184 |
| C37 | C38 | 1.424139 |
| C38 | C39 | 1.528549 |
| C38 | C49 | 1.409802 |
| C39 | C44 | 1.537849 |
| C39 | C40 | 1.540684 |
| C39 | H48 | 1.108690 |
| C40 | H41 | 1.109885 |
| C40 | H43 | 1.109574 |
| C40 | H42 | 1.106721 |
| C44 | H45 | 1.107529 |
| C44 | H47 | 1.109676 |
| C44 | H46 | 1.108702 |
| C49 | H50 | 1.101512 |
| C49 | C51 | 1.405490 |
| C51 | C52 | 1.521437 |
| C51 | C62 | 1.404074 |
| C52 | H57 | 1.112655 |
| C52 | C53 | 1.535372 |
| C52 | C58 | 1.540479 |
| C53 | H54 | 1.109487 |
| C53 | H56 | 1.108984 |
| C53 | H55 | 1.108448 |
| C58 | H59 | 1.108257 |
| C58 | H60 | 1.109705 |
| C58 | H61 | 1.108754 |
| C62 | C64 | 1.406673 |
| C62 | H63 | 1.098929 |
| C64 | C65 | 1.523954 |
| C65 | C67 | 1.541588 |
| C65 | C71 | 1.533373 |
| C65 | H66 | 1.107941 |
| C67 | H68 | 1.109595 |
| C67 | H70 | 1.109875 |
| C67 | H69 | 1.107557 |
| C71 | H73 | 1.107392 |
| C71 | H72 | 1.108909 |
| C71 | H74 | 1.109853 |
| C75 | H90 | 1.095834 |
| C76 | C81 | 1.539422 |
| C76 | C85 | 1.539616 |
| C76 | C77 | 1.541170 |
| C77 | H79 | 1.107433 |
| C77 | H80 | 1.110677 |
| C77 | H78 | 1.106611 |
| C81 | H82 | 1.110904 |
| C81 | H83 | 1.103476 |
| C81 | H84 | 1.108632 |
| C85 | H88 | 1.110797 |
| C85 | H86 | 1.103516 |
| C85 | H87 | 1.106040 |
Solvation input
| CPCM Dielectric | -0.01422012Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| B | 1.9200 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2076.49199393 | Eh |
| Nuclear Repulsion | 5850.41671650 | Eh |
| Electronic Energy | -7926.90871043 | Eh |
| One Electron Energy | -14550.78836118 | Eh |
| Two Electron Energy | 6623.87965075 | Eh |
| Potential Energy | -4066.66606987 | Eh |
| Kinetic Energy | 1990.17407594 | Eh |
| Virial Ratio | 2.04337204 | |
| MP2 Energy | -2079.85038347 | Eh |
| Dispersion correction | -0.083463131 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.39525 | 9.35721 | -1.03804 |
| y | -97.09503 | 94.81196 | -2.28307 |
| z | -1.05154 | 1.10759 | 0.05605 |
| μ [Debye] | 6.37637 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2076.49199393 | Eh |
| CPCM Dielectric | -0.01422012 | Eh |
| Nuclear Repulsion | 5850.4167165 | Eh |
| MP2 Energy | -2079.85038347 | Eh |
| Dispersion correction | -0.083463131 | Eh |
Report data
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