GENERAL INFO
| Title: | /3g-sphos/3g-sphos-02-ts-rxt-c1 3g-sphos-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1196 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H46BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.125903 |
| Pd1 | P28 | 2.226514 |
| Pd1 | O7 | 2.002399 |
| O2 | H4 | 0.977704 |
| O2 | B5 | 1.571568 |
| O3 | B5 | 1.436455 |
| O3 | H27 | 0.972155 |
| B5 | C9 | 1.648251 |
| B5 | O6 | 1.467513 |
| O6 | H26 | 0.975568 |
| O7 | H8 | 0.978928 |
| C9 | C11 | 1.436351 |
| C9 | C10 | 1.407392 |
| C10 | H21 | 1.102695 |
| C10 | C14 | 1.429501 |
| C11 | C12 | 1.383729 |
| C11 | H19 | 1.100669 |
| C12 | H20 | 1.102327 |
| C12 | C13 | 1.429923 |
| C13 | C18 | 1.424439 |
| C13 | C14 | 1.441292 |
| C14 | C15 | 1.424553 |
| C15 | H24 | 1.101502 |
| C15 | C16 | 1.388403 |
| C16 | H25 | 1.100685 |
| C16 | C17 | 1.420869 |
| C17 | H22 | 1.100737 |
| C17 | C18 | 1.389324 |
| C18 | H23 | 1.101760 |
| P28 | C63 | 1.855391 |
| P28 | C29 | 1.865999 |
| P28 | C46 | 1.872529 |
| C29 | C30 | 1.538607 |
| C29 | H42 | 1.113502 |
| C29 | C43 | 1.539038 |
| C30 | H40 | 1.109399 |
| C30 | H41 | 1.110549 |
| C30 | C31 | 1.533563 |
| C31 | C34 | 1.533023 |
| C31 | H32 | 1.109766 |
| C31 | H33 | 1.113891 |
| C34 | C37 | 1.534039 |
| C34 | H36 | 1.112912 |
| C34 | H35 | 1.110382 |
| C37 | H38 | 1.114342 |
| C37 | H39 | 1.110277 |
| C37 | C43 | 1.534499 |
| C43 | H44 | 1.111338 |
| C43 | H45 | 1.110020 |
| C46 | H59 | 1.113353 |
| C46 | C47 | 1.537250 |
| C46 | C60 | 1.538781 |
| C47 | C48 | 1.536585 |
| C47 | H57 | 1.109366 |
| C47 | H58 | 1.111698 |
| C48 | H50 | 1.113227 |
| C48 | H49 | 1.110362 |
| C48 | C51 | 1.533034 |
| C51 | H52 | 1.110335 |
| C51 | C54 | 1.532506 |
| C51 | H53 | 1.113581 |
| C54 | H55 | 1.110726 |
| C54 | C60 | 1.534377 |
| C54 | H56 | 1.110596 |
| C60 | H62 | 1.109366 |
| C60 | H61 | 1.110893 |
| C63 | C72 | 1.422568 |
| C63 | C64 | 1.416393 |
| C64 | C65 | 1.399197 |
| C64 | H71 | 1.098665 |
| C65 | H66 | 1.100389 |
| C65 | C67 | 1.401422 |
| C67 | C69 | 1.398269 |
| C67 | H68 | 1.100532 |
| C69 | C72 | 1.413407 |
| C69 | H70 | 1.100132 |
| C72 | C73 | 1.498100 |
| C73 | C86 | 1.415695 |
| C73 | C74 | 1.415297 |
| C74 | O75 | 1.357310 |
| C74 | C80 | 1.412387 |
| O75 | C76 | 1.420184 |
| C76 | H77 | 1.105745 |
| C76 | H78 | 1.112713 |
| C76 | H79 | 1.111125 |
| C80 | H81 | 1.097574 |
| C80 | C82 | 1.400564 |
| C82 | C83 | 1.401175 |
| C82 | H85 | 1.100795 |
| C83 | C86 | 1.408710 |
| C83 | H84 | 1.096404 |
| C86 | O87 | 1.367307 |
| O87 | C88 | 1.422539 |
| C88 | H90 | 1.105402 |
| C88 | H91 | 1.111524 |
| C88 | H89 | 1.111258 |
Solvation input
| CPCM Dielectric | -0.01962282Eh |
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 | -2338.84572037 | Eh |
| Nuclear Repulsion | 7005.39850773 | Eh |
| Electronic Energy | -9344.24422810 | Eh |
| One Electron Energy | -17210.89958316 | Eh |
| Two Electron Energy | 7866.65535506 | Eh |
| Potential Energy | -4590.35480281 | Eh |
| Kinetic Energy | 2251.50908245 | Eh |
| Virial Ratio | 2.03879027 | |
| MP2 Energy | -2342.59936335 | Eh |
| Dispersion correction | -0.090842157 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.63314 | 7.56532 | 0.93218 |
| y | -59.44468 | 57.30817 | -2.13652 |
| z | 93.04299 | -91.46999 | 1.57300 |
| μ [Debye] | 7.14783 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2338.84572037 | Eh |
| CPCM Dielectric | -0.01962282 | Eh |
| Nuclear Repulsion | 7005.39850773 | Eh |
| MP2 Energy | -2342.59936335 | Eh |
| Dispersion correction | -0.090842157 | Eh |
Report data
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