GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee18-ts-et2-et3/3h-ptbu3-6omee18-ts-et2-et3-orcasp 3h_ptbu3_6omee18_ts_et2_et3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5532 |
| 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 | O2 | 1.998438 |
| Pd1 | P46 | 2.447886 |
| Pd1 | C30 | 2.018983 |
| O2 | H3 | 0.978212 |
| O4 | H5 | 0.984691 |
| O4 | H6 | 0.987931 |
| O7 | B9 | 1.371065 |
| O7 | H8 | 0.973546 |
| B9 | O15 | 1.371623 |
| B9 | O25 | 1.382886 |
| H10 | C11 | 1.108268 |
| C11 | H13 | 1.105356 |
| C11 | H12 | 1.107446 |
| C11 | C17 | 1.524703 |
| H14 | C16 | 1.104938 |
| O15 | C17 | 1.462464 |
| C16 | C17 | 1.528679 |
| C16 | H20 | 1.107100 |
| C16 | H18 | 1.107138 |
| C17 | C23 | 1.589115 |
| H19 | C22 | 1.107185 |
| H21 | C22 | 1.107394 |
| C22 | C23 | 1.531314 |
| C22 | H27 | 1.107698 |
| C23 | O25 | 1.461865 |
| C23 | C26 | 1.524428 |
| H24 | C26 | 1.105329 |
| C26 | H28 | 1.108012 |
| C26 | H29 | 1.108054 |
| C30 | C32 | 1.432670 |
| C30 | C31 | 1.395473 |
| C31 | H42 | 1.103286 |
| C31 | C35 | 1.429103 |
| C32 | H40 | 1.102310 |
| C32 | C33 | 1.388532 |
| C33 | C34 | 1.428089 |
| C33 | H41 | 1.102235 |
| C34 | C39 | 1.418578 |
| C34 | C35 | 1.443758 |
| C35 | C36 | 1.422536 |
| C36 | H44 | 1.101518 |
| C36 | C37 | 1.388630 |
| C37 | H45 | 1.098247 |
| C37 | C38 | 1.426868 |
| C38 | C39 | 1.395311 |
| C38 | O86 | 1.365156 |
| C39 | H43 | 1.100162 |
| P46 | C60 | 1.942130 |
| P46 | C73 | 1.938587 |
| P46 | C47 | 1.939566 |
| C47 | C56 | 1.538397 |
| C47 | C52 | 1.543065 |
| C47 | C48 | 1.546340 |
| C48 | H50 | 1.108345 |
| C48 | H51 | 1.111525 |
| C48 | H49 | 1.104084 |
| C52 | H53 | 1.111450 |
| C52 | H55 | 1.107338 |
| C52 | H54 | 1.105954 |
| C56 | H57 | 1.111488 |
| C56 | H59 | 1.106571 |
| C56 | H58 | 1.105583 |
| C60 | C65 | 1.542767 |
| C60 | C61 | 1.544495 |
| C60 | C69 | 1.538767 |
| C61 | H62 | 1.111568 |
| C61 | H64 | 1.102219 |
| C61 | H63 | 1.104375 |
| C65 | H68 | 1.111170 |
| C65 | H66 | 1.104867 |
| C65 | H67 | 1.106106 |
| C69 | H71 | 1.106350 |
| C69 | H72 | 1.111645 |
| C69 | H70 | 1.105001 |
| C73 | C82 | 1.538857 |
| C73 | C74 | 1.543906 |
| C73 | C78 | 1.541286 |
| C74 | H76 | 1.108263 |
| C74 | H75 | 1.111565 |
| C74 | H77 | 1.102089 |
| C78 | H79 | 1.110996 |
| C78 | H81 | 1.105702 |
| C78 | H80 | 1.106998 |
| C82 | H85 | 1.111821 |
| C82 | H83 | 1.105296 |
| C82 | H84 | 1.105323 |
| O86 | C87 | 1.412912 |
| C87 | H88 | 1.113908 |
| C87 | H89 | 1.113701 |
| C87 | H90 | 1.106141 |
Solvation input
| CPCM Dielectric | -0.01631139Eh |
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 | -2076.41471759 | Eh |
| Nuclear Repulsion | 5449.36451920 | Eh |
| Electronic Energy | -7525.77923679 | Eh |
| One Electron Energy | -13748.71958875 | Eh |
| Two Electron Energy | 6222.94035196 | Eh |
| Potential Energy | -4066.54977148 | Eh |
| Kinetic Energy | 1990.13505389 | Eh |
| Virial Ratio | 2.04335367 | |
| MP2 Energy | -2079.75966479 | Eh |
| Dispersion correction | -0.076370981 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.40985 | 54.25683 | -1.15302 |
| y | 34.36432 | -32.93522 | 1.42910 |
| z | 29.22310 | -27.69038 | 1.53272 |
| μ [Debye] | 6.07963 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2076.41471759 | Eh |
| CPCM Dielectric | -0.01631139 | Eh |
| Nuclear Repulsion | 5449.3645192 | Eh |
| MP2 Energy | -2079.75966479 | Eh |
| Dispersion correction | -0.076370981 | Eh |
Report data
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