GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee13-ts-etrxt-et1/3h-ptbu3-6omee13-ts-etrxt-et1-orcasp 3h_ptbu3_6omee13_ts_etrxt_et1 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5542 |
| 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 | P27 | 2.272707 |
| Pd1 | O25 | 1.975680 |
| Pd1 | O15 | 2.119325 |
| H2 | C6 | 1.108307 |
| H3 | C5 | 1.109181 |
| H4 | C5 | 1.108129 |
| C5 | C12 | 1.528850 |
| C5 | H9 | 1.106079 |
| C6 | H8 | 1.108585 |
| C6 | H7 | 1.109123 |
| C6 | C11 | 1.540205 |
| H10 | C13 | 1.109122 |
| C11 | O21 | 1.431243 |
| C11 | C13 | 1.528122 |
| C11 | C12 | 1.585074 |
| C12 | C20 | 1.538550 |
| C12 | O16 | 1.431809 |
| C13 | H22 | 1.105290 |
| C13 | H14 | 1.108624 |
| O15 | B19 | 1.574220 |
| O15 | H17 | 0.975751 |
| O16 | B19 | 1.445330 |
| H18 | C20 | 1.108430 |
| B19 | C28 | 1.623089 |
| B19 | O21 | 1.476927 |
| C20 | H24 | 1.107395 |
| C20 | H23 | 1.107575 |
| O25 | H26 | 0.981409 |
| P27 | C70 | 1.940430 |
| P27 | C44 | 1.942587 |
| P27 | C57 | 1.947574 |
| C28 | C29 | 1.399231 |
| C28 | C30 | 1.434620 |
| C29 | H40 | 1.102068 |
| C29 | C33 | 1.427803 |
| C30 | H38 | 1.101649 |
| C30 | C31 | 1.383740 |
| C31 | C32 | 1.432006 |
| C31 | H39 | 1.101959 |
| C32 | C33 | 1.444059 |
| C32 | C37 | 1.416261 |
| C33 | C34 | 1.422188 |
| C34 | H42 | 1.101564 |
| C34 | C35 | 1.390152 |
| C35 | C36 | 1.425290 |
| C35 | H43 | 1.098096 |
| C36 | O83 | 1.363580 |
| C36 | C37 | 1.397949 |
| C37 | H41 | 1.100180 |
| C44 | C53 | 1.540937 |
| C44 | C49 | 1.541451 |
| C44 | C45 | 1.545202 |
| C45 | H47 | 1.105650 |
| C45 | H48 | 1.101791 |
| C45 | H46 | 1.111169 |
| C49 | H50 | 1.110477 |
| C49 | H51 | 1.105868 |
| C49 | H52 | 1.105431 |
| C53 | H56 | 1.105024 |
| C53 | H54 | 1.110780 |
| C53 | H55 | 1.105805 |
| C57 | C62 | 1.540665 |
| C57 | C66 | 1.540444 |
| C57 | C58 | 1.540600 |
| C58 | H60 | 1.104253 |
| C58 | H59 | 1.107997 |
| C58 | H61 | 1.110499 |
| C62 | H65 | 1.102714 |
| C62 | H63 | 1.107196 |
| C62 | H64 | 1.110386 |
| C66 | H67 | 1.111058 |
| C66 | H68 | 1.104147 |
| C66 | H69 | 1.105645 |
| C70 | C71 | 1.544366 |
| C70 | C79 | 1.542066 |
| C70 | C75 | 1.539231 |
| C71 | H73 | 1.102636 |
| C71 | H72 | 1.106885 |
| C71 | H74 | 1.110787 |
| C75 | H78 | 1.110797 |
| C75 | H77 | 1.105148 |
| C75 | H76 | 1.105791 |
| C79 | H82 | 1.110414 |
| C79 | H81 | 1.106332 |
| C79 | H80 | 1.107764 |
| O83 | C84 | 1.413705 |
| C84 | H87 | 1.106038 |
| C84 | H85 | 1.113507 |
| C84 | H86 | 1.113630 |
Solvation input
| CPCM Dielectric | -0.01727873Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| H | 1.2000 |
| C | 1.8500 |
| O | 2.2940 |
| B | 1.9200 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2000.15099874 | Eh |
| Nuclear Repulsion | 5315.57720109 | Eh |
| Electronic Energy | -7315.72819984 | Eh |
| One Electron Energy | -13376.36602518 | Eh |
| Two Electron Energy | 6060.63782534 | Eh |
| Potential Energy | -3914.17058760 | Eh |
| Kinetic Energy | 1914.01958885 | Eh |
| Virial Ratio | 2.04500028 | |
| MP2 Energy | -2003.37669146 | Eh |
| Dispersion correction | -0.076917707 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.85875 | -12.60210 | -2.74335 |
| y | 25.86639 | -24.49539 | 1.37100 |
| z | -14.24698 | 13.74100 | -0.50598 |
| μ [Debye] | 7.90071 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2000.15099874 | Eh |
| CPCM Dielectric | -0.01727873 | Eh |
| Nuclear Repulsion | 5315.57720109 | Eh |
| MP2 Energy | -2003.37669146 | Eh |
| Dispersion correction | -0.076917707 | Eh |
Report data
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