GENERAL INFO
| Title: | /3p-sphos/3p-sphos-21-t4/3p-sphos-21-t4-orcasp 3p-sphos-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4058 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H45O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.035307 |
| Pd1 | C8 | 2.293071 |
| Pd1 | C7 | 2.347848 |
| Pd1 | O2 | 2.020338 |
| Pd1 | P24 | 2.281331 |
| O2 | H3 | 0.978158 |
| O4 | H6 | 0.976556 |
| H5 | C7 | 1.099534 |
| C7 | C9 | 1.433013 |
| C7 | C8 | 1.414304 |
| C8 | H19 | 1.099480 |
| C8 | C12 | 1.442425 |
| C9 | C10 | 1.382457 |
| C9 | H17 | 1.099841 |
| C10 | H18 | 1.101430 |
| C10 | C11 | 1.438286 |
| C11 | C12 | 1.437556 |
| C11 | C16 | 1.420814 |
| C12 | C13 | 1.418769 |
| C13 | H22 | 1.100897 |
| C13 | C14 | 1.391216 |
| C14 | H23 | 1.100480 |
| C14 | C15 | 1.416916 |
| C15 | H20 | 1.100606 |
| C15 | C16 | 1.391151 |
| C16 | H21 | 1.101280 |
| P24 | C25 | 1.885269 |
| P24 | C42 | 1.874507 |
| P24 | C59 | 1.845574 |
| C25 | H38 | 1.116098 |
| C25 | C39 | 1.540464 |
| C25 | C26 | 1.542861 |
| C26 | C27 | 1.534318 |
| C26 | H36 | 1.107794 |
| C26 | H37 | 1.110940 |
| C27 | H29 | 1.114201 |
| C27 | C30 | 1.533195 |
| C27 | H28 | 1.110798 |
| C30 | H31 | 1.110573 |
| C30 | H32 | 1.112635 |
| C30 | C33 | 1.533444 |
| C33 | H34 | 1.114185 |
| C33 | C39 | 1.535333 |
| C33 | H35 | 1.110525 |
| C39 | H40 | 1.109944 |
| C39 | H41 | 1.107326 |
| C42 | C43 | 1.538772 |
| C42 | H55 | 1.116694 |
| C42 | C56 | 1.541050 |
| C43 | H54 | 1.107837 |
| C43 | C44 | 1.533394 |
| C43 | H53 | 1.108246 |
| C44 | H45 | 1.111089 |
| C44 | H46 | 1.114649 |
| C44 | C47 | 1.533210 |
| C47 | C50 | 1.532585 |
| C47 | H48 | 1.110753 |
| C47 | H49 | 1.112519 |
| C50 | C56 | 1.535363 |
| C50 | H51 | 1.114465 |
| C50 | H52 | 1.110588 |
| C56 | H58 | 1.108336 |
| C56 | H57 | 1.111488 |
| C59 | C60 | 1.413903 |
| C59 | C68 | 1.418038 |
| C60 | H67 | 1.101236 |
| C60 | C61 | 1.398993 |
| C61 | H62 | 1.100538 |
| C61 | C63 | 1.403555 |
| C63 | C65 | 1.398783 |
| C63 | H64 | 1.100639 |
| C65 | C68 | 1.412749 |
| C65 | H66 | 1.100172 |
| C68 | C69 | 1.495051 |
| C69 | C70 | 1.416920 |
| C69 | C82 | 1.413731 |
| C70 | O71 | 1.354980 |
| C70 | C76 | 1.411792 |
| O71 | C72 | 1.419792 |
| C72 | H73 | 1.113021 |
| C72 | H75 | 1.105545 |
| C72 | H74 | 1.110568 |
| C76 | C78 | 1.399612 |
| C76 | H77 | 1.096513 |
| C78 | C79 | 1.401351 |
| C78 | H81 | 1.101046 |
| C79 | H80 | 1.096513 |
| C79 | C82 | 1.408615 |
| C82 | O83 | 1.368735 |
| O83 | C84 | 1.419768 |
| C84 | H86 | 1.105619 |
| C84 | H87 | 1.112268 |
| C84 | H85 | 1.111776 |
Solvation input
| CPCM Dielectric | -0.01562499Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2163.21908336 | Eh |
| Nuclear Repulsion | 6262.27314246 | Eh |
| Electronic Energy | -8425.49222581 | Eh |
| One Electron Energy | -15486.45750974 | Eh |
| Two Electron Energy | 7060.96528393 | Eh |
| Potential Energy | -4239.48460827 | Eh |
| Kinetic Energy | 2076.26552492 | Eh |
| Virial Ratio | 2.04187979 | |
| MP2 Energy | -2166.72063349 | Eh |
| Dispersion correction | -0.084587614 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.42222 | -48.52504 | -0.10282 |
| y | 66.12710 | -66.18401 | -0.05691 |
| z | -0.76281 | 0.65259 | -0.11022 |
| μ [Debye] | 0.40953 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2163.21908336 | Eh |
| CPCM Dielectric | -0.01562499 | Eh |
| Nuclear Repulsion | 6262.27314246 | Eh |
| MP2 Energy | -2166.72063349 | Eh |
| Dispersion correction | -0.084587614 | Eh |
Report data
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