GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-18-t3-boh3/3d-pcpt3-18-t3-boh3-orcasp 3d-pcpt3-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4928 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.983173 |
| Pd1 | C12 | 2.028247 |
| Pd1 | O4 | 2.176414 |
| Pd1 | P31 | 2.382409 |
| O2 | H3 | 0.977415 |
| O4 | H5 | 0.982796 |
| O4 | H6 | 1.002907 |
| O7 | H8 | 0.974701 |
| O7 | B9 | 1.406734 |
| B9 | O10 | 1.373961 |
| B9 | O11 | 1.354061 |
| O10 | H29 | 0.973924 |
| O11 | H30 | 1.006215 |
| C12 | C14 | 1.432848 |
| C12 | C13 | 1.397843 |
| C13 | C17 | 1.429875 |
| C13 | H24 | 1.104106 |
| C14 | C15 | 1.387616 |
| C14 | H22 | 1.102056 |
| C15 | C16 | 1.426019 |
| C15 | H23 | 1.102434 |
| C16 | C21 | 1.425505 |
| C16 | C17 | 1.442327 |
| C17 | C18 | 1.426126 |
| C18 | C19 | 1.387463 |
| C18 | H27 | 1.102010 |
| C19 | H28 | 1.100896 |
| C19 | C20 | 1.421526 |
| C20 | C21 | 1.387556 |
| C20 | H25 | 1.100655 |
| C21 | H26 | 1.101626 |
| P31 | C32 | 1.865635 |
| P31 | C60 | 1.856402 |
| P31 | C46 | 1.861095 |
| C32 | C42 | 1.559693 |
| C32 | H45 | 1.110644 |
| C32 | C33 | 1.563904 |
| C33 | H40 | 1.107006 |
| C33 | H41 | 1.110026 |
| C33 | C34 | 1.538439 |
| C34 | H36 | 1.108729 |
| C34 | H35 | 1.112952 |
| C34 | C37 | 1.532611 |
| C37 | C42 | 1.536170 |
| C37 | H38 | 1.112569 |
| C37 | H39 | 1.108886 |
| C42 | H43 | 1.107938 |
| C42 | H44 | 1.112419 |
| C46 | C57 | 1.545327 |
| C46 | C48 | 1.558185 |
| C46 | H47 | 1.112330 |
| C48 | H56 | 1.107395 |
| C48 | H49 | 1.107587 |
| C48 | C50 | 1.552529 |
| C50 | H51 | 1.108108 |
| C50 | H55 | 1.109643 |
| C50 | C52 | 1.538004 |
| C52 | H53 | 1.111777 |
| C52 | H54 | 1.108881 |
| C52 | C57 | 1.534582 |
| C57 | H58 | 1.107636 |
| C57 | H59 | 1.110433 |
| C60 | C62 | 1.549370 |
| C60 | H61 | 1.107482 |
| C60 | C71 | 1.563203 |
| C62 | H63 | 1.112348 |
| C62 | H64 | 1.108120 |
| C62 | C65 | 1.537332 |
| C65 | H70 | 1.111838 |
| C65 | C67 | 1.535246 |
| C65 | H66 | 1.109209 |
| C67 | H69 | 1.112570 |
| C67 | H68 | 1.108601 |
| C67 | C71 | 1.540672 |
| C71 | H73 | 1.105585 |
| C71 | H72 | 1.107603 |
Solvation input
| CPCM Dielectric | -0.01400435Eh |
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 | -1842.36775540 | Eh |
| Nuclear Repulsion | 4260.48359036 | Eh |
| Electronic Energy | -6102.85134576 | Eh |
| One Electron Energy | -11058.15605844 | Eh |
| Two Electron Energy | 4955.30471268 | Eh |
| Potential Energy | -3599.32716823 | Eh |
| Kinetic Energy | 1756.95941283 | Eh |
| Virial Ratio | 2.04861145 | |
| MP2 Energy | -1845.24672438 | Eh |
| Dispersion correction | -0.062025142 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.86046 | -44.26676 | 1.59370 |
| y | -26.40830 | 25.11250 | -1.29580 |
| z | -0.38985 | 1.49563 | 1.10579 |
| μ [Debye] | 5.92938 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.3677554 | Eh |
| CPCM Dielectric | -0.01400435 | Eh |
| Nuclear Repulsion | 4260.48359036 | Eh |
| MP2 Energy | -1845.24672438 | Eh |
| Dispersion correction | -0.062025142 | Eh |
Report data
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