GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-13-t1 3d-cyjohnphos-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1350 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C10 | 2.354044 |
| Pd1 | C9 | 2.307880 |
| Pd1 | O2 | 1.988053 |
| Pd1 | O4 | 2.092710 |
| Pd1 | P28 | 2.295588 |
| O2 | H3 | 0.978526 |
| O4 | B7 | 1.570582 |
| O4 | H6 | 0.981173 |
| O5 | B7 | 1.453344 |
| O5 | H26 | 0.972015 |
| B7 | O8 | 1.444126 |
| B7 | C9 | 1.648382 |
| O8 | H27 | 0.973600 |
| C9 | C10 | 1.418462 |
| C9 | C11 | 1.441961 |
| C10 | H21 | 1.103028 |
| C10 | C14 | 1.441370 |
| C11 | C12 | 1.379070 |
| C11 | H19 | 1.100521 |
| C12 | C13 | 1.436556 |
| C12 | H20 | 1.102118 |
| C13 | C18 | 1.423289 |
| C13 | C14 | 1.439609 |
| C14 | C15 | 1.420595 |
| C15 | C16 | 1.390850 |
| C15 | H24 | 1.100880 |
| C16 | C17 | 1.417763 |
| C16 | H25 | 1.100601 |
| C17 | C18 | 1.390229 |
| C17 | H22 | 1.100534 |
| C18 | H23 | 1.101359 |
| P28 | C67 | 1.871691 |
| P28 | C29 | 1.849165 |
| P28 | C50 | 1.867434 |
| C29 | C38 | 1.424920 |
| C29 | C30 | 1.415011 |
| C30 | H31 | 1.099104 |
| C30 | C32 | 1.399686 |
| C32 | C34 | 1.402159 |
| C32 | H33 | 1.100286 |
| C34 | H35 | 1.100471 |
| C34 | C36 | 1.398498 |
| C36 | H37 | 1.100438 |
| C36 | C38 | 1.415158 |
| C38 | C39 | 1.489423 |
| C39 | C48 | 1.414282 |
| C39 | C40 | 1.410932 |
| C40 | C42 | 1.403950 |
| C40 | H41 | 1.096631 |
| C42 | C44 | 1.402413 |
| C42 | H43 | 1.100118 |
| C44 | C45 | 1.405253 |
| C44 | H47 | 1.100568 |
| C45 | C48 | 1.404113 |
| C45 | H46 | 1.100017 |
| C48 | H49 | 1.100873 |
| C50 | C51 | 1.538779 |
| C50 | H63 | 1.113151 |
| C50 | C64 | 1.537403 |
| C51 | C52 | 1.535018 |
| C51 | H62 | 1.113900 |
| C51 | H61 | 1.106738 |
| C52 | H54 | 1.112457 |
| C52 | C55 | 1.532361 |
| C52 | H53 | 1.110267 |
| C55 | C58 | 1.532873 |
| C55 | H57 | 1.113757 |
| C55 | H56 | 1.110297 |
| C58 | H60 | 1.110422 |
| C58 | H59 | 1.112890 |
| C58 | C64 | 1.537081 |
| C64 | H66 | 1.109352 |
| C64 | H65 | 1.112124 |
| C67 | H80 | 1.113952 |
| C67 | C68 | 1.539373 |
| C67 | C81 | 1.542708 |
| C68 | H78 | 1.109235 |
| C68 | C69 | 1.534657 |
| C68 | H79 | 1.107933 |
| C69 | C72 | 1.533445 |
| C69 | H70 | 1.110591 |
| C69 | H71 | 1.114708 |
| C72 | H73 | 1.110323 |
| C72 | H74 | 1.112198 |
| C72 | C75 | 1.532899 |
| C75 | H76 | 1.114295 |
| C75 | C81 | 1.534403 |
| C75 | H77 | 1.110293 |
| C81 | H82 | 1.111915 |
| C81 | H83 | 1.110046 |
Solvation input
| CPCM Dielectric | -0.01651778Eh |
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 | -2110.41678429 | Eh |
| Nuclear Repulsion | 5866.72978446 | Eh |
| Electronic Energy | -7977.14656875 | Eh |
| One Electron Energy | -14624.11046265 | Eh |
| Two Electron Energy | 6646.96389389 | Eh |
| Potential Energy | -4134.17736787 | Eh |
| Kinetic Energy | 2023.76058358 | Eh |
| Virial Ratio | 2.04281939 | |
| MP2 Energy | -2113.79888647 | Eh |
| Dispersion correction | -0.081896312 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.42511 | -56.72735 | 1.69776 |
| y | 18.19660 | -18.34313 | -0.14653 |
| z | 43.00320 | -42.89775 | 0.10545 |
| μ [Debye] | 4.33969 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.41678429 | Eh |
| CPCM Dielectric | -0.01651778 | Eh |
| Nuclear Repulsion | 5866.72978446 | Eh |
| MP2 Energy | -2113.79888647 | Eh |
| Dispersion correction | -0.081896312 | Eh |
Report data
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