GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6omee08-ec3-bpinoh/3h-ptbu3-6omee08-ec3-bpinoh-orcasp 3h_ptbu3_6omee08_ec3_bpinoh |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5546 |
| 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 | O25 | 2.189491 |
| Pd1 | O27 | 2.166351 |
| Pd1 | C75 | 1.967946 |
| Pd1 | P30 | 2.316534 |
| O2 | H3 | 0.971100 |
| O2 | B4 | 1.436196 |
| B4 | O20 | 1.526736 |
| B4 | O10 | 1.461267 |
| B4 | O25 | 1.512029 |
| H5 | C6 | 1.109208 |
| C6 | C12 | 1.530130 |
| C6 | H7 | 1.108150 |
| C6 | H8 | 1.105978 |
| H9 | C11 | 1.107488 |
| O10 | C12 | 1.422449 |
| C11 | H15 | 1.108100 |
| C11 | H13 | 1.108637 |
| C11 | C12 | 1.541060 |
| C12 | C18 | 1.581022 |
| H14 | C17 | 1.107354 |
| H16 | C17 | 1.107782 |
| C17 | C18 | 1.538563 |
| C17 | H22 | 1.108051 |
| C18 | O20 | 1.438398 |
| C18 | C21 | 1.528721 |
| H19 | C21 | 1.108981 |
| C21 | H24 | 1.109060 |
| C21 | H23 | 1.105459 |
| O25 | H26 | 0.971643 |
| O27 | H29 | 1.053550 |
| O27 | H28 | 0.976911 |
| P30 | C61 | 1.945417 |
| P30 | C38 | 1.955746 |
| P30 | C47 | 1.948619 |
| H31 | C33 | 1.110779 |
| H32 | C33 | 1.101011 |
| C33 | C38 | 1.542175 |
| C33 | H34 | 1.101860 |
| H35 | C37 | 1.110534 |
| H36 | C39 | 1.103113 |
| C37 | H42 | 1.104210 |
| C37 | C38 | 1.542238 |
| C37 | H40 | 1.105074 |
| C38 | C39 | 1.542454 |
| C39 | H43 | 1.110771 |
| C39 | H41 | 1.105817 |
| H44 | C46 | 1.110685 |
| H45 | C46 | 1.108492 |
| C46 | H51 | 1.102607 |
| C46 | C47 | 1.541882 |
| C47 | C49 | 1.539782 |
| C47 | C53 | 1.540614 |
| H48 | C49 | 1.111200 |
| C49 | H50 | 1.105253 |
| C49 | H55 | 1.103295 |
| H52 | C53 | 1.108625 |
| C53 | H54 | 1.104898 |
| C53 | H56 | 1.110623 |
| H57 | C59 | 1.106146 |
| H58 | C59 | 1.105110 |
| C59 | C61 | 1.540009 |
| C59 | H60 | 1.110682 |
| C61 | C62 | 1.541483 |
| C61 | C64 | 1.545855 |
| C62 | H63 | 1.109936 |
| C62 | H69 | 1.106647 |
| C62 | H68 | 1.104608 |
| C64 | H67 | 1.104150 |
| C64 | H65 | 1.111355 |
| C64 | H66 | 1.109016 |
| H70 | C72 | 1.100776 |
| H71 | C73 | 1.101759 |
| C72 | C73 | 1.386675 |
| C72 | C75 | 1.431987 |
| C73 | C76 | 1.429357 |
| H74 | C77 | 1.100084 |
| C75 | C78 | 1.392209 |
| C76 | C79 | 1.443865 |
| C76 | C77 | 1.418258 |
| C77 | C80 | 1.395676 |
| C78 | C79 | 1.430189 |
| C78 | H81 | 1.102244 |
| C79 | C82 | 1.422322 |
| C80 | O86 | 1.364765 |
| C80 | C83 | 1.426309 |
| C82 | H84 | 1.101471 |
| C82 | C83 | 1.388848 |
| C83 | H85 | 1.098244 |
| O86 | C87 | 1.413009 |
| C87 | H90 | 1.113809 |
| C87 | H89 | 1.113762 |
| C87 | H88 | 1.106111 |
Solvation input
| CPCM Dielectric | -0.01623089Eh |
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 | -2076.46690164 | Eh |
| Nuclear Repulsion | 5456.13968873 | Eh |
| Electronic Energy | -7532.60659037 | Eh |
| One Electron Energy | -13762.80342083 | Eh |
| Two Electron Energy | 6230.19683046 | Eh |
| Potential Energy | -4066.58220984 | Eh |
| Kinetic Energy | 1990.11530820 | Eh |
| Virial Ratio | 2.04339025 | |
| MP2 Energy | -2079.81624854 | Eh |
| Dispersion correction | -0.077079334 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.64899 | 12.17711 | -1.47188 |
| y | -5.34894 | 4.33871 | -1.01024 |
| z | 33.11254 | -33.27578 | -0.16324 |
| μ [Debye] | 4.55659 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2076.46690164 | Eh |
| CPCM Dielectric | -0.01623089 | Eh |
| Nuclear Repulsion | 5456.13968873 | Eh |
| MP2 Energy | -2079.81624854 | Eh |
| Dispersion correction | -0.077079334 | Eh |
Report data
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