GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-40-ts-t2-p1 9f-pcpr3-40-ts-t2-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/373 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H41BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.026316 |
| Pd1 | P28 | 2.408496 |
| Pd1 | O2 | 2.005827 |
| O2 | H3 | 0.978383 |
| O4 | B7 | 1.391888 |
| O4 | H6 | 0.976470 |
| O5 | H26 | 0.994432 |
| O5 | B7 | 1.366356 |
| B7 | O8 | 1.370667 |
| O8 | H27 | 0.973711 |
| C9 | C11 | 1.430345 |
| C9 | C10 | 1.395463 |
| C10 | C14 | 1.428194 |
| C10 | H21 | 1.102380 |
| C11 | H19 | 1.099957 |
| C11 | C12 | 1.388694 |
| C12 | H20 | 1.102241 |
| C12 | C13 | 1.425354 |
| C13 | C18 | 1.425507 |
| C13 | C14 | 1.442891 |
| C14 | C15 | 1.427186 |
| C15 | C16 | 1.387327 |
| C15 | H24 | 1.101738 |
| C16 | C17 | 1.421953 |
| C16 | H25 | 1.100906 |
| C17 | H22 | 1.100695 |
| C17 | C18 | 1.387582 |
| C18 | H23 | 1.101713 |
| P28 | C45 | 1.828140 |
| P28 | C37 | 1.829902 |
| P28 | C29 | 1.840653 |
| C29 | H36 | 1.102886 |
| C29 | C30 | 1.515360 |
| C29 | C33 | 1.514744 |
| C30 | H31 | 1.100543 |
| C30 | C33 | 1.507374 |
| C30 | H32 | 1.101328 |
| C33 | H34 | 1.101401 |
| C33 | H35 | 1.101405 |
| C37 | C39 | 1.518861 |
| C37 | H38 | 1.104450 |
| C37 | C42 | 1.519515 |
| C39 | C42 | 1.501592 |
| C39 | H41 | 1.100615 |
| C39 | H40 | 1.101652 |
| C42 | H44 | 1.106548 |
| C42 | H43 | 1.101127 |
| C45 | H46 | 1.104517 |
| C45 | C50 | 1.517527 |
| C45 | C47 | 1.515482 |
| C47 | H49 | 1.101334 |
| C47 | H48 | 1.099929 |
| C47 | C50 | 1.504035 |
| C50 | H52 | 1.101049 |
| C50 | H51 | 1.104725 |
| P53 | C62 | 1.841200 |
| P53 | C70 | 1.840767 |
| P53 | C54 | 1.855466 |
| C54 | C58 | 1.521846 |
| C54 | C55 | 1.509816 |
| C54 | H61 | 1.104049 |
| C55 | H56 | 1.101542 |
| C55 | C58 | 1.511943 |
| C55 | H57 | 1.101287 |
| C58 | H59 | 1.102255 |
| C58 | H60 | 1.103362 |
| C62 | C67 | 1.519216 |
| C62 | H63 | 1.104863 |
| C62 | C64 | 1.520977 |
| C64 | H65 | 1.101093 |
| C64 | C67 | 1.501640 |
| C64 | H66 | 1.102981 |
| C67 | H68 | 1.101046 |
| C67 | H69 | 1.101538 |
| C70 | C72 | 1.522402 |
| C70 | C75 | 1.518230 |
| C70 | H71 | 1.105321 |
| C72 | H74 | 1.101426 |
| C72 | C75 | 1.501264 |
| C72 | H73 | 1.101538 |
| C75 | H77 | 1.100803 |
| C75 | H76 | 1.100415 |
Solvation input
| CPCM Dielectric | -0.01736435Eh |
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 | -2222.74132817 | Eh |
| Nuclear Repulsion | 5122.07819887 | Eh |
| Electronic Energy | -7344.81952704 | Eh |
| One Electron Energy | -13301.52320173 | Eh |
| Two Electron Energy | 5956.70367469 | Eh |
| Potential Energy | -4359.45287316 | Eh |
| Kinetic Energy | 2136.71154498 | Eh |
| Virial Ratio | 2.04026270 | |
| MP2 Energy | -2225.78859712 | Eh |
| Dispersion correction | -0.071700080 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.46209 | -28.25127 | -1.78918 |
| y | 58.33320 | -55.66554 | 2.66766 |
| z | 31.69163 | -31.75518 | -0.06355 |
| μ [Debye] | 8.16609 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2222.74132817 | Eh |
| CPCM Dielectric | -0.01736435 | Eh |
| Nuclear Repulsion | 5122.07819887 | Eh |
| MP2 Energy | -2225.78859712 | Eh |
| Dispersion correction | -0.071700080 | Eh |
Report data
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