GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome06-c2-h2o/3e-pcy3-6ome06-c2-h2o-orcasp 3e_pcy3_6ome06_c2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5740 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H48BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.169934 |
| Pd1 | C12 | 1.976778 |
| Pd1 | O7 | 2.199431 |
| Pd1 | P30 | 2.237525 |
| O2 | B4 | 1.529867 |
| O2 | H3 | 0.976166 |
| B4 | O5 | 1.429234 |
| B4 | O6 | 1.461421 |
| B4 | O7 | 1.530826 |
| O5 | H28 | 0.971420 |
| O6 | H29 | 0.972929 |
| O7 | H8 | 0.975641 |
| O9 | H10 | 0.993641 |
| O9 | H11 | 0.976629 |
| C12 | C13 | 1.393909 |
| C12 | C14 | 1.430213 |
| C13 | C17 | 1.427918 |
| C13 | H24 | 1.102333 |
| C14 | H22 | 1.100209 |
| C14 | C15 | 1.388052 |
| C15 | H23 | 1.101855 |
| C15 | C16 | 1.427858 |
| C16 | C17 | 1.443997 |
| C16 | C21 | 1.418685 |
| C17 | C18 | 1.423105 |
| C18 | H26 | 1.101698 |
| C18 | C19 | 1.388525 |
| C19 | H27 | 1.098217 |
| C19 | C20 | 1.426813 |
| C20 | C21 | 1.395327 |
| C20 | O82 | 1.365037 |
| C21 | H25 | 1.100095 |
| P30 | C48 | 1.859857 |
| P30 | C31 | 1.879001 |
| P30 | C65 | 1.870421 |
| C31 | C45 | 1.539242 |
| C31 | H44 | 1.114061 |
| C31 | C32 | 1.540878 |
| C32 | H42 | 1.110008 |
| C32 | C33 | 1.533976 |
| C32 | H43 | 1.111304 |
| C33 | H35 | 1.113289 |
| C33 | H34 | 1.109990 |
| C33 | C36 | 1.533809 |
| C36 | H38 | 1.113501 |
| C36 | H37 | 1.110017 |
| C36 | C39 | 1.533775 |
| C39 | H40 | 1.113074 |
| C39 | H41 | 1.110251 |
| C39 | C45 | 1.537990 |
| C45 | H47 | 1.108569 |
| C45 | H46 | 1.111766 |
| C48 | C61 | 1.538807 |
| C48 | C49 | 1.541229 |
| C48 | H64 | 1.114858 |
| C49 | C52 | 1.534261 |
| C49 | H51 | 1.110807 |
| C49 | H50 | 1.109716 |
| C52 | C54 | 1.535079 |
| C52 | H53 | 1.109650 |
| C52 | H60 | 1.113823 |
| C54 | H55 | 1.113666 |
| C54 | H56 | 1.110283 |
| C54 | C57 | 1.534922 |
| C57 | C61 | 1.537650 |
| C57 | H58 | 1.110467 |
| C57 | H59 | 1.113354 |
| C61 | H62 | 1.112337 |
| C61 | H63 | 1.109846 |
| C65 | C66 | 1.542016 |
| C65 | C79 | 1.541349 |
| C65 | H78 | 1.113439 |
| C66 | H68 | 1.111129 |
| C66 | C69 | 1.534030 |
| C66 | H67 | 1.110564 |
| C69 | H71 | 1.113781 |
| C69 | H70 | 1.110167 |
| C69 | C72 | 1.532835 |
| C72 | H77 | 1.110126 |
| C72 | H73 | 1.113238 |
| C72 | C74 | 1.532678 |
| C74 | C79 | 1.535330 |
| C74 | H75 | 1.114066 |
| C74 | H76 | 1.109863 |
| C79 | H80 | 1.107940 |
| C79 | H81 | 1.108736 |
| O82 | C83 | 1.412802 |
| C83 | H86 | 1.113771 |
| C83 | H85 | 1.106133 |
| C83 | H84 | 1.113893 |
Solvation input
| CPCM Dielectric | -0.01663557Eh |
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 | -2074.18501647 | Eh |
| Nuclear Repulsion | 5364.24279560 | Eh |
| Electronic Energy | -7438.42781207 | Eh |
| One Electron Energy | -13575.36063494 | Eh |
| Two Electron Energy | 6136.93282287 | Eh |
| Potential Energy | -4062.11570037 | Eh |
| Kinetic Energy | 1987.93068390 | Eh |
| Virial Ratio | 2.04338900 | |
| MP2 Energy | -2077.49332125 | Eh |
| Dispersion correction | -0.074180307 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.06307 | -11.12483 | 0.93823 |
| y | -100.58377 | 97.62765 | -2.95612 |
| z | -82.72901 | 82.61237 | -0.11665 |
| μ [Debye] | 7.88880 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2074.18501647 | Eh |
| CPCM Dielectric | -0.01663557 | Eh |
| Nuclear Repulsion | 5364.2427956 | Eh |
| MP2 Energy | -2077.49332125 | Eh |
| Dispersion correction | -0.074180307 | Eh |
Report data
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