GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee16-et2/3h-ptbu3-6omee16-et2-orcasp 3h_ptbu3_6omee16_et2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5536 |
| 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 | O4 | 2.241830 |
| Pd1 | P43 | 2.462275 |
| Pd1 | O2 | 1.982174 |
| Pd1 | C27 | 2.008785 |
| O2 | H3 | 0.977951 |
| O4 | B6 | 1.392043 |
| O4 | H5 | 0.974843 |
| B6 | O22 | 1.369359 |
| B6 | O12 | 1.365031 |
| H7 | C8 | 1.108270 |
| C8 | H9 | 1.107638 |
| C8 | H10 | 1.105393 |
| C8 | C14 | 1.525060 |
| H11 | C13 | 1.107223 |
| O12 | C14 | 1.459595 |
| C13 | H17 | 1.107478 |
| C13 | H15 | 1.107896 |
| C13 | C14 | 1.531826 |
| C14 | C20 | 1.592396 |
| H16 | C19 | 1.107007 |
| H18 | C19 | 1.107030 |
| C19 | H24 | 1.105558 |
| C19 | C20 | 1.529183 |
| C20 | C23 | 1.524545 |
| C20 | O22 | 1.466135 |
| H21 | C23 | 1.108208 |
| C23 | H26 | 1.107481 |
| C23 | H25 | 1.105356 |
| C27 | C29 | 1.431735 |
| C27 | C28 | 1.393378 |
| C28 | C32 | 1.428608 |
| C28 | H39 | 1.102378 |
| C29 | H37 | 1.103151 |
| C29 | C30 | 1.388508 |
| C30 | C31 | 1.428017 |
| C30 | H38 | 1.102070 |
| C31 | C32 | 1.445101 |
| C31 | C36 | 1.419117 |
| C32 | C33 | 1.423392 |
| C33 | H41 | 1.101689 |
| C33 | C34 | 1.388937 |
| C34 | H42 | 1.098279 |
| C34 | C35 | 1.426762 |
| C35 | C36 | 1.395223 |
| C35 | O83 | 1.366102 |
| C36 | H40 | 1.100215 |
| P43 | C70 | 1.940575 |
| P43 | C57 | 1.943520 |
| P43 | C44 | 1.945676 |
| C44 | C45 | 1.541783 |
| C44 | C53 | 1.538170 |
| C44 | C49 | 1.546822 |
| C45 | H46 | 1.104924 |
| C45 | H47 | 1.111247 |
| C45 | H48 | 1.105720 |
| C49 | H50 | 1.102715 |
| C49 | H52 | 1.112084 |
| C49 | H51 | 1.108606 |
| C53 | H56 | 1.111806 |
| C53 | H54 | 1.105771 |
| C53 | H55 | 1.105523 |
| C57 | C62 | 1.538988 |
| C57 | C58 | 1.543012 |
| C57 | C66 | 1.541288 |
| C58 | H60 | 1.111315 |
| C58 | H61 | 1.102531 |
| C58 | H59 | 1.107790 |
| C62 | H63 | 1.105874 |
| C62 | H64 | 1.111909 |
| C62 | H65 | 1.104946 |
| C66 | H67 | 1.111308 |
| C66 | H68 | 1.104811 |
| C66 | H69 | 1.108190 |
| C70 | C79 | 1.538864 |
| C70 | C71 | 1.543335 |
| C70 | C75 | 1.546670 |
| C71 | H72 | 1.106078 |
| C71 | H74 | 1.108291 |
| C71 | H73 | 1.111160 |
| C75 | H77 | 1.111708 |
| C75 | H78 | 1.109048 |
| C75 | H76 | 1.102696 |
| C79 | H82 | 1.105369 |
| C79 | H81 | 1.111528 |
| C79 | H80 | 1.106506 |
| O83 | C84 | 1.412267 |
| C84 | H86 | 1.114124 |
| C84 | H85 | 1.113854 |
| C84 | H87 | 1.106226 |
Solvation input
| CPCM Dielectric | -0.01728204Eh |
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 | -2000.17330126 | Eh |
| Nuclear Repulsion | 5190.37766165 | Eh |
| Electronic Energy | -7190.55096290 | Eh |
| One Electron Energy | -13126.29671506 | Eh |
| Two Electron Energy | 5935.74575216 | Eh |
| Potential Energy | -3914.19561021 | Eh |
| Kinetic Energy | 1914.02230895 | Eh |
| Virial Ratio | 2.04501044 | |
| MP2 Energy | -2003.39516521 | Eh |
| Dispersion correction | -0.074480841 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.07356 | -38.99709 | 0.07647 |
| y | 72.90253 | -69.88490 | 3.01763 |
| z | 35.82932 | -35.82545 | 0.00387 |
| μ [Debye] | 7.67269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2000.17330126 | Eh |
| CPCM Dielectric | -0.01728204 | Eh |
| Nuclear Repulsion | 5190.37766165 | Eh |
| MP2 Energy | -2003.39516521 | Eh |
| Dispersion correction | -0.074480841 | Eh |
Report data
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