GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome18-t3-boh3/3m-cyjohnphos-6ome18-t3-boh3-orcasp 3m_cyjohnphos_6ome18_t3_boh3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5418 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H46BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.013414 |
| Pd1 | O2 | 2.034947 |
| Pd1 | O4 | 2.184838 |
| Pd1 | P30 | 2.413374 |
| O2 | H3 | 0.978891 |
| O4 | H5 | 0.984665 |
| O4 | H6 | 0.992566 |
| O7 | B9 | 1.378385 |
| O7 | H8 | 0.973008 |
| B9 | O10 | 1.384985 |
| B9 | O11 | 1.377533 |
| O10 | H28 | 0.993233 |
| O11 | H29 | 1.004746 |
| C12 | C13 | 1.395492 |
| C12 | C14 | 1.430988 |
| C13 | C17 | 1.425633 |
| C13 | H24 | 1.102011 |
| C14 | H22 | 1.104071 |
| C14 | C15 | 1.392474 |
| C15 | C16 | 1.424135 |
| C15 | H23 | 1.102276 |
| C16 | C21 | 1.427568 |
| C16 | C17 | 1.441574 |
| C17 | C18 | 1.429241 |
| C18 | H26 | 1.101271 |
| C18 | C19 | 1.380555 |
| C19 | C20 | 1.429545 |
| C19 | H27 | 1.099770 |
| C20 | C21 | 1.392983 |
| C20 | O86 | 1.362154 |
| C21 | H25 | 1.098625 |
| P30 | C52 | 1.887647 |
| P30 | C31 | 1.863536 |
| P30 | C69 | 1.876511 |
| C31 | C50 | 1.413930 |
| C31 | C32 | 1.421644 |
| C32 | C33 | 1.489294 |
| C32 | C44 | 1.415955 |
| C33 | C34 | 1.417443 |
| C33 | C42 | 1.412366 |
| C34 | C36 | 1.407926 |
| C34 | H35 | 1.101647 |
| C36 | H37 | 1.100925 |
| C36 | C38 | 1.404436 |
| C38 | H39 | 1.100176 |
| C38 | C40 | 1.403095 |
| C40 | C42 | 1.403923 |
| C40 | H41 | 1.099285 |
| C42 | H43 | 1.098577 |
| C44 | H45 | 1.100534 |
| C44 | C46 | 1.398270 |
| C46 | H47 | 1.100461 |
| C46 | C48 | 1.403026 |
| C48 | C50 | 1.399344 |
| C48 | H49 | 1.100422 |
| C50 | H51 | 1.100978 |
| C52 | C53 | 1.541597 |
| C52 | H65 | 1.115180 |
| C52 | C66 | 1.543913 |
| C53 | H63 | 1.107870 |
| C53 | C54 | 1.535416 |
| C53 | H64 | 1.112193 |
| C54 | H56 | 1.113720 |
| C54 | H55 | 1.110451 |
| C54 | C57 | 1.532824 |
| C57 | H59 | 1.113358 |
| C57 | H58 | 1.110305 |
| C57 | C60 | 1.532486 |
| C60 | H62 | 1.110175 |
| C60 | C66 | 1.534206 |
| C60 | H61 | 1.113742 |
| C66 | H68 | 1.107128 |
| C66 | H67 | 1.114036 |
| C69 | H82 | 1.114648 |
| C69 | C70 | 1.538100 |
| C69 | C83 | 1.539551 |
| C70 | H80 | 1.108996 |
| C70 | C71 | 1.537331 |
| C70 | H81 | 1.110742 |
| C71 | H73 | 1.114501 |
| C71 | C74 | 1.532885 |
| C71 | H72 | 1.110398 |
| C74 | H76 | 1.110732 |
| C74 | C77 | 1.533545 |
| C74 | H75 | 1.110495 |
| C77 | H78 | 1.114113 |
| C77 | H79 | 1.110154 |
| C77 | C83 | 1.535302 |
| C83 | H85 | 1.110375 |
| C83 | H84 | 1.108692 |
| O86 | C87 | 1.413560 |
| C87 | H88 | 1.113803 |
| C87 | H90 | 1.105848 |
| C87 | H89 | 1.113667 |
Solvation input
| CPCM Dielectric | -0.01832791Eh |
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 | -2300.93382945 | Eh |
| Nuclear Repulsion | 6319.16639320 | Eh |
| Electronic Energy | -8620.10022265 | Eh |
| One Electron Energy | -15787.39450369 | Eh |
| Two Electron Energy | 7167.29428104 | Eh |
| Potential Energy | -4514.61284398 | Eh |
| Kinetic Energy | 2213.67901452 | Eh |
| Virial Ratio | 2.03941620 | |
| MP2 Energy | -2304.61284072 | Eh |
| Dispersion correction | -0.082756885 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.19976 | -24.23344 | 1.96632 |
| y | -1.61728 | 3.60956 | 1.99228 |
| z | -14.46525 | 17.19041 | 2.72516 |
| μ [Debye] | 9.92997 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2300.93382945 | Eh |
| CPCM Dielectric | -0.01832791 | Eh |
| Nuclear Repulsion | 6319.1663932 | Eh |
| MP2 Energy | -2304.61284072 | Eh |
| Dispersion correction | -0.082756885 | Eh |
Report data
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