GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-40-ts-t2-p1/3c-pipr3-40-ts-t2-p1-orcasp 3c-pipr3-40-ts-t2-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4978 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H53BO4P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.011546 |
| Pd1 | O2 | 2.014235 |
| Pd1 | P28 | 2.418264 |
| O2 | H3 | 0.978257 |
| O4 | B7 | 1.377948 |
| O4 | H6 | 0.994313 |
| O5 | B7 | 1.378357 |
| O5 | H26 | 0.975073 |
| B7 | O8 | 1.376871 |
| O8 | H27 | 0.973610 |
| C9 | C11 | 1.431122 |
| C9 | C10 | 1.393443 |
| C10 | C14 | 1.426816 |
| C10 | H21 | 1.100700 |
| C11 | C12 | 1.389890 |
| C11 | H19 | 1.101104 |
| C12 | H20 | 1.102457 |
| C12 | C13 | 1.425421 |
| C13 | C18 | 1.425686 |
| C13 | C14 | 1.442428 |
| C14 | C15 | 1.426708 |
| C15 | H24 | 1.102159 |
| C15 | C16 | 1.387233 |
| C16 | H25 | 1.100971 |
| C16 | C17 | 1.422336 |
| C17 | H22 | 1.100703 |
| C17 | C18 | 1.387745 |
| C18 | H23 | 1.101758 |
| P28 | C49 | 1.878818 |
| P28 | C29 | 1.888895 |
| P28 | C39 | 1.897095 |
| C29 | H38 | 1.110554 |
| C29 | C34 | 1.533491 |
| C29 | C30 | 1.536477 |
| C30 | H31 | 1.110005 |
| C30 | H32 | 1.107111 |
| C30 | H33 | 1.110221 |
| C34 | H37 | 1.107720 |
| C34 | H36 | 1.110324 |
| C34 | H35 | 1.110577 |
| C39 | H48 | 1.113638 |
| C39 | C44 | 1.534153 |
| C39 | C40 | 1.534063 |
| C40 | H42 | 1.105837 |
| C40 | H41 | 1.109081 |
| C40 | H43 | 1.110585 |
| C44 | H45 | 1.106147 |
| C44 | H46 | 1.107612 |
| C44 | H47 | 1.110559 |
| C49 | C54 | 1.530810 |
| C49 | H58 | 1.110514 |
| C49 | C50 | 1.531417 |
| C50 | H51 | 1.109720 |
| C50 | H53 | 1.110630 |
| C50 | H52 | 1.107984 |
| C54 | H55 | 1.105362 |
| C54 | H56 | 1.110196 |
| C54 | H57 | 1.110354 |
| P59 | C70 | 1.888296 |
| P59 | C80 | 1.919275 |
| P59 | C60 | 1.889414 |
| C60 | C61 | 1.534789 |
| C60 | H69 | 1.112673 |
| C60 | C65 | 1.532176 |
| C61 | H64 | 1.106589 |
| C61 | H62 | 1.110055 |
| C61 | H63 | 1.112409 |
| C65 | H66 | 1.110026 |
| C65 | H68 | 1.103949 |
| C65 | H67 | 1.106055 |
| C70 | H75 | 1.108796 |
| C70 | C76 | 1.531895 |
| C70 | C71 | 1.532920 |
| C71 | H74 | 1.109836 |
| C71 | H72 | 1.106110 |
| C71 | H73 | 1.110075 |
| C76 | H79 | 1.110465 |
| C76 | H77 | 1.107500 |
| C76 | H78 | 1.110357 |
| C80 | H81 | 1.111678 |
| C80 | C82 | 1.534776 |
| C80 | C86 | 1.530806 |
| C82 | H85 | 1.106532 |
| C82 | H83 | 1.110989 |
| C82 | H84 | 1.110239 |
| C86 | H89 | 1.110751 |
| C86 | H87 | 1.109343 |
| C86 | H88 | 1.107180 |
Solvation input
| CPCM Dielectric | -0.01438005Eh |
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 | -2229.99744145 | Eh |
| Nuclear Repulsion | 5443.90479077 | Eh |
| Electronic Energy | -7673.90223222 | Eh |
| One Electron Energy | -13953.20250546 | Eh |
| Two Electron Energy | 6279.30027324 | Eh |
| Potential Energy | -4373.98048491 | Eh |
| Kinetic Energy | 2143.98304346 | Eh |
| Virial Ratio | 2.04011897 | |
| MP2 Energy | -2233.14729603 | Eh |
| Dispersion correction | -0.081125046 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.05300 | 3.41497 | -1.63803 |
| y | 65.58407 | -64.15984 | 1.42423 |
| z | -24.95907 | 24.11855 | -0.84052 |
| μ [Debye] | 5.91647 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2229.99744145 | Eh |
| CPCM Dielectric | -0.01438005 | Eh |
| Nuclear Repulsion | 5443.90479077 | Eh |
| MP2 Energy | -2233.14729603 | Eh |
| Dispersion correction | -0.081125046 | Eh |
Report data
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