GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome16-t2-h2o/3e-pcy3-6ome16-t2-h2o-orcasp 3e_pcy3_6ome16_t2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5720 |
| 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 | C12 | 2.023538 |
| Pd1 | O2 | 2.186157 |
| Pd1 | O7 | 2.019824 |
| Pd1 | P30 | 2.394782 |
| O2 | H3 | 0.974489 |
| O2 | B4 | 1.414666 |
| B4 | O6 | 1.375029 |
| B4 | O5 | 1.348184 |
| O5 | H28 | 1.014621 |
| O6 | H29 | 0.973506 |
| O7 | H8 | 0.980100 |
| O9 | H10 | 0.974899 |
| O9 | H11 | 1.021425 |
| C12 | C14 | 1.428710 |
| C12 | C13 | 1.396303 |
| C13 | C17 | 1.427840 |
| C13 | H24 | 1.103926 |
| C14 | C15 | 1.389834 |
| C14 | H22 | 1.101471 |
| C15 | H23 | 1.102652 |
| C15 | C16 | 1.425358 |
| C16 | C21 | 1.427450 |
| C16 | C17 | 1.440812 |
| C17 | C18 | 1.428301 |
| C18 | C19 | 1.381416 |
| C18 | H26 | 1.101535 |
| C19 | H27 | 1.099817 |
| C19 | C20 | 1.428479 |
| C20 | O82 | 1.364118 |
| C20 | C21 | 1.393007 |
| C21 | H25 | 1.098741 |
| P30 | C31 | 1.872471 |
| P30 | C65 | 1.872822 |
| P30 | C48 | 1.865093 |
| C31 | H44 | 1.115636 |
| C31 | C32 | 1.540680 |
| C31 | C45 | 1.537103 |
| C32 | C33 | 1.534581 |
| C32 | H43 | 1.110542 |
| C32 | H42 | 1.111202 |
| C33 | H35 | 1.113988 |
| C33 | C36 | 1.534847 |
| C33 | H34 | 1.110324 |
| C36 | H37 | 1.110241 |
| C36 | H38 | 1.113534 |
| C36 | C39 | 1.534481 |
| C39 | H41 | 1.110411 |
| C39 | C45 | 1.537039 |
| C39 | H40 | 1.113496 |
| C45 | H46 | 1.111751 |
| C45 | H47 | 1.109567 |
| C48 | C61 | 1.536867 |
| C48 | C49 | 1.539910 |
| C48 | H64 | 1.115640 |
| C49 | H50 | 1.112293 |
| C49 | H51 | 1.110199 |
| C49 | C52 | 1.534022 |
| C52 | H60 | 1.112624 |
| C52 | H53 | 1.110484 |
| C52 | C54 | 1.534464 |
| C54 | H55 | 1.113950 |
| C54 | H56 | 1.110426 |
| C54 | C57 | 1.534584 |
| C57 | H58 | 1.110605 |
| C57 | C61 | 1.537458 |
| C57 | H59 | 1.113162 |
| C61 | H62 | 1.111865 |
| C61 | H63 | 1.109383 |
| C65 | C79 | 1.541995 |
| C65 | H78 | 1.114576 |
| C65 | C66 | 1.541172 |
| C66 | H68 | 1.110850 |
| C66 | H67 | 1.110145 |
| C66 | C69 | 1.535202 |
| C69 | H71 | 1.113881 |
| C69 | H70 | 1.110423 |
| C69 | C72 | 1.532550 |
| C72 | C74 | 1.532672 |
| C72 | H77 | 1.110410 |
| C72 | H73 | 1.112741 |
| C74 | H75 | 1.114158 |
| C74 | H76 | 1.110192 |
| C74 | C79 | 1.534650 |
| C79 | H81 | 1.109180 |
| C79 | H80 | 1.109629 |
| O82 | C83 | 1.412595 |
| C83 | H84 | 1.106013 |
| C83 | H85 | 1.113934 |
| C83 | H86 | 1.113908 |
Solvation input
| CPCM Dielectric | -0.01545352Eh |
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 | -2074.15149248 | Eh |
| Nuclear Repulsion | 5211.54880457 | Eh |
| Electronic Energy | -7285.70029705 | Eh |
| One Electron Energy | -13270.89013334 | Eh |
| Two Electron Energy | 5985.18983629 | Eh |
| Potential Energy | -4062.00258783 | Eh |
| Kinetic Energy | 1987.85109534 | Eh |
| Virial Ratio | 2.04341391 | |
| MP2 Energy | -2077.45159691 | Eh |
| Dispersion correction | -0.071042440 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -53.17755 | 51.64240 | -1.53515 |
| y | -22.22998 | 22.44487 | 0.21489 |
| z | -7.06897 | 8.20213 | 1.13316 |
| μ [Debye] | 4.88058 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2074.15149248 | Eh |
| CPCM Dielectric | -0.01545352 | Eh |
| Nuclear Repulsion | 5211.54880457 | Eh |
| MP2 Energy | -2077.45159691 | Eh |
| Dispersion correction | -0.071042440 | Eh |
Report data
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