GENERAL INFO
| Title: | /2g-pcy3/2g-pcy3-17-ts-t2-t3 2g-pcy3-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1831 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P31 | 2.388836 |
| Pd1 | C12 | 2.019564 |
| Pd1 | O2 | 2.007181 |
| O2 | H3 | 0.977649 |
| O4 | H6 | 0.991444 |
| O4 | H5 | 0.975564 |
| O7 | H8 | 0.991668 |
| O7 | B9 | 1.362049 |
| B9 | O10 | 1.392164 |
| B9 | O11 | 1.378171 |
| O10 | H29 | 0.973820 |
| O11 | H30 | 0.973765 |
| C12 | C13 | 1.399240 |
| C12 | C14 | 1.432548 |
| C13 | C17 | 1.431324 |
| C13 | H24 | 1.103441 |
| C14 | H22 | 1.101811 |
| C14 | C15 | 1.387208 |
| C15 | C16 | 1.426994 |
| C15 | H23 | 1.102628 |
| C16 | C21 | 1.425317 |
| C16 | C17 | 1.442373 |
| C17 | C18 | 1.425948 |
| C18 | C19 | 1.387666 |
| C18 | H27 | 1.101644 |
| C19 | H28 | 1.100859 |
| C19 | C20 | 1.421318 |
| C20 | H25 | 1.100671 |
| C20 | C21 | 1.387767 |
| C21 | H26 | 1.101636 |
| P31 | C32 | 1.887533 |
| P31 | C66 | 1.872732 |
| P31 | C49 | 1.878772 |
| C32 | C33 | 1.540468 |
| C32 | H45 | 1.114918 |
| C32 | C46 | 1.544475 |
| C33 | H43 | 1.108694 |
| C33 | C34 | 1.535800 |
| C33 | H44 | 1.111350 |
| C34 | C37 | 1.532727 |
| C34 | H36 | 1.114235 |
| C34 | H35 | 1.110496 |
| C37 | C40 | 1.532591 |
| C37 | H38 | 1.110448 |
| C37 | H39 | 1.112872 |
| C40 | H41 | 1.114040 |
| C40 | H42 | 1.110549 |
| C40 | C46 | 1.533408 |
| C46 | H48 | 1.109807 |
| C46 | H47 | 1.112671 |
| C49 | C62 | 1.540488 |
| C49 | C50 | 1.540574 |
| C49 | H65 | 1.114108 |
| C50 | H52 | 1.109064 |
| C50 | C53 | 1.535073 |
| C50 | H51 | 1.110684 |
| C53 | H54 | 1.110172 |
| C53 | C55 | 1.532307 |
| C53 | H61 | 1.113687 |
| C55 | H57 | 1.110189 |
| C55 | H56 | 1.111842 |
| C55 | C58 | 1.532542 |
| C58 | C62 | 1.535218 |
| C58 | H60 | 1.113579 |
| C58 | H59 | 1.110286 |
| C62 | H64 | 1.108581 |
| C62 | H63 | 1.109760 |
| C66 | H79 | 1.111821 |
| C66 | C80 | 1.536191 |
| C66 | C67 | 1.541534 |
| C67 | C70 | 1.534828 |
| C67 | H69 | 1.112985 |
| C67 | H68 | 1.111174 |
| C70 | H72 | 1.112900 |
| C70 | H71 | 1.110509 |
| C70 | C73 | 1.534422 |
| C73 | H74 | 1.113894 |
| C73 | H78 | 1.110305 |
| C73 | C75 | 1.534195 |
| C75 | H77 | 1.110500 |
| C75 | C80 | 1.536637 |
| C75 | H76 | 1.113175 |
| C80 | H82 | 1.110741 |
| C80 | H81 | 1.112930 |
Solvation input
| CPCM Dielectric | -0.01366363Eh |
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 | -1959.90454137 | Eh |
| Nuclear Repulsion | 4855.93378769 | Eh |
| Electronic Energy | -6815.83832906 | Eh |
| One Electron Energy | -12404.47525382 | Eh |
| Two Electron Energy | 5588.63692476 | Eh |
| Potential Energy | -3834.01839225 | Eh |
| Kinetic Energy | 1874.11385088 | Eh |
| Virial Ratio | 2.04577667 | |
| MP2 Energy | -1963.01958329 | Eh |
| Dispersion correction | -0.068816775 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 78.41156 | -76.82101 | 1.59055 |
| y | 19.73481 | -18.66596 | 1.06885 |
| z | 2.13645 | -1.98319 | 0.15326 |
| μ [Debye] | 4.88646 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1959.90454137 | Eh |
| CPCM Dielectric | -0.01366363 | Eh |
| Nuclear Repulsion | 4855.93378769 | Eh |
| MP2 Energy | -1963.01958329 | Eh |
| Dispersion correction | -0.068816775 | Eh |
Report data
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