GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome18-t3-boh3/3e-pcy3-6ome18-t3-boh3-orcasp 3e_pcy3_6ome18_t3_boh3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5716 |
| 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 | 2.022618 |
| Pd1 | O2 | 2.035675 |
| Pd1 | O4 | 2.211766 |
| Pd1 | P30 | 2.395099 |
| O2 | H3 | 0.978788 |
| O4 | H6 | 1.003204 |
| O4 | H5 | 0.983241 |
| O7 | H8 | 0.976435 |
| O7 | B9 | 1.417970 |
| B9 | O10 | 1.386250 |
| B9 | O11 | 1.342683 |
| O10 | H28 | 0.973700 |
| O11 | H29 | 1.026589 |
| C12 | C14 | 1.433641 |
| C12 | C13 | 1.394865 |
| C13 | C17 | 1.430150 |
| C13 | H24 | 1.103362 |
| C14 | C15 | 1.387290 |
| C14 | H22 | 1.101983 |
| C15 | H23 | 1.102040 |
| C15 | C16 | 1.428458 |
| C16 | C21 | 1.418516 |
| C16 | C17 | 1.443293 |
| C17 | C18 | 1.422110 |
| C18 | C19 | 1.388745 |
| C18 | H26 | 1.101716 |
| C19 | C20 | 1.426492 |
| C19 | H27 | 1.098266 |
| C20 | C21 | 1.395429 |
| C20 | O82 | 1.365049 |
| C21 | H25 | 1.100096 |
| P30 | C65 | 1.890865 |
| P30 | C48 | 1.870857 |
| P30 | C31 | 1.892616 |
| C31 | C32 | 1.537801 |
| C31 | C45 | 1.541292 |
| C31 | H44 | 1.114282 |
| C32 | H42 | 1.108685 |
| C32 | C33 | 1.537193 |
| C32 | H43 | 1.112275 |
| C33 | H34 | 1.110463 |
| C33 | C36 | 1.533729 |
| C33 | H35 | 1.113497 |
| C36 | H37 | 1.110348 |
| C36 | H38 | 1.113332 |
| C36 | C39 | 1.533667 |
| C39 | H41 | 1.110670 |
| C39 | C45 | 1.534190 |
| C39 | H40 | 1.113650 |
| C45 | H46 | 1.110515 |
| C45 | H47 | 1.107441 |
| C48 | H64 | 1.113176 |
| C48 | C61 | 1.538275 |
| C48 | C49 | 1.540459 |
| C49 | H50 | 1.113540 |
| C49 | H51 | 1.106267 |
| C49 | C52 | 1.534280 |
| C52 | C54 | 1.533511 |
| C52 | H60 | 1.112429 |
| C52 | H53 | 1.110313 |
| C54 | C57 | 1.533708 |
| C54 | H56 | 1.110470 |
| C54 | H55 | 1.113950 |
| C57 | H58 | 1.110676 |
| C57 | H59 | 1.113145 |
| C57 | C61 | 1.537549 |
| C61 | H62 | 1.113800 |
| C61 | H63 | 1.108619 |
| C65 | C79 | 1.546198 |
| C65 | C66 | 1.547124 |
| C65 | H78 | 1.111759 |
| C66 | H68 | 1.107013 |
| C66 | H67 | 1.114058 |
| C66 | C69 | 1.533509 |
| C69 | H70 | 1.119077 |
| C69 | H71 | 1.110085 |
| C69 | C72 | 1.531038 |
| C72 | H77 | 1.114459 |
| C72 | H73 | 1.110733 |
| C72 | C74 | 1.532485 |
| C74 | H75 | 1.110274 |
| C74 | H76 | 1.112591 |
| C74 | C79 | 1.533494 |
| C79 | H80 | 1.107685 |
| C79 | H81 | 1.114330 |
| O82 | C83 | 1.412730 |
| C83 | H86 | 1.106145 |
| C83 | H84 | 1.113818 |
| C83 | H85 | 1.113864 |
Solvation input
| CPCM Dielectric | -0.01485006Eh |
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 | -2074.13861733 | Eh |
| Nuclear Repulsion | 5275.09544838 | Eh |
| Electronic Energy | -7349.23406571 | Eh |
| One Electron Energy | -13398.13832520 | Eh |
| Two Electron Energy | 6048.90425949 | Eh |
| Potential Energy | -4062.00299909 | Eh |
| Kinetic Energy | 1987.86438176 | Eh |
| Virial Ratio | 2.04340046 | |
| MP2 Energy | -2077.44459978 | Eh |
| Dispersion correction | -0.072940686 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.35739 | -38.16983 | 1.18756 |
| y | -18.53006 | 18.34976 | -0.18029 |
| z | -5.36639 | 3.78623 | -1.58016 |
| μ [Debye] | 5.04514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2074.13861733 | Eh |
| CPCM Dielectric | -0.01485006 | Eh |
| Nuclear Repulsion | 5275.09544838 | Eh |
| MP2 Energy | -2077.44459978 | Eh |
| Dispersion correction | -0.072940686 | Eh |
Report data
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