GENERAL INFO
| Title: | /3g-sphos/3g-sphos-19-t3 3g-sphos-19-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1175 |
| 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 | O2 | 1.999981 |
| Pd1 | C7 | 2.009430 |
| Pd1 | O4 | 2.205892 |
| Pd1 | P24 | 2.424862 |
| O2 | H3 | 0.977278 |
| O4 | H6 | 0.995126 |
| O4 | H5 | 0.987067 |
| C7 | C8 | 1.399134 |
| C7 | C9 | 1.431195 |
| C8 | H19 | 1.105812 |
| C8 | C12 | 1.431070 |
| C9 | C10 | 1.387427 |
| C9 | H17 | 1.100701 |
| C10 | H18 | 1.102625 |
| C10 | C11 | 1.426601 |
| C11 | C12 | 1.442382 |
| C11 | C16 | 1.425281 |
| C12 | C13 | 1.425924 |
| C13 | C14 | 1.387712 |
| C13 | H22 | 1.101832 |
| C14 | H23 | 1.100870 |
| C14 | C15 | 1.421276 |
| C15 | H20 | 1.100615 |
| C15 | C16 | 1.387696 |
| C16 | H21 | 1.101675 |
| P24 | C25 | 1.888833 |
| P24 | C42 | 1.877622 |
| P24 | C59 | 1.863285 |
| C25 | C26 | 1.542121 |
| C25 | H38 | 1.115404 |
| C25 | C39 | 1.542088 |
| C26 | H36 | 1.107297 |
| C26 | C27 | 1.534485 |
| C26 | H37 | 1.110739 |
| C27 | H29 | 1.113734 |
| C27 | H28 | 1.111059 |
| C27 | C30 | 1.532768 |
| C30 | H31 | 1.110519 |
| C30 | H32 | 1.113392 |
| C30 | C33 | 1.532501 |
| C33 | C39 | 1.535018 |
| C33 | H35 | 1.110464 |
| C33 | H34 | 1.113778 |
| C39 | H40 | 1.111813 |
| C39 | H41 | 1.107072 |
| C42 | H55 | 1.114860 |
| C42 | C43 | 1.540269 |
| C42 | C56 | 1.542540 |
| C43 | C44 | 1.535998 |
| C43 | H53 | 1.108486 |
| C43 | H54 | 1.111343 |
| C44 | H45 | 1.110630 |
| C44 | H46 | 1.114542 |
| C44 | C47 | 1.532649 |
| C47 | H48 | 1.110765 |
| C47 | H49 | 1.112470 |
| C47 | C50 | 1.532964 |
| C50 | H52 | 1.110888 |
| C50 | H51 | 1.114492 |
| C50 | C56 | 1.533496 |
| C56 | H57 | 1.109433 |
| C56 | H58 | 1.108840 |
| C59 | C60 | 1.412335 |
| C59 | C68 | 1.417259 |
| C60 | C61 | 1.400235 |
| C60 | H67 | 1.100511 |
| C61 | C63 | 1.403155 |
| C61 | H62 | 1.100706 |
| C63 | C65 | 1.399142 |
| C63 | H64 | 1.100617 |
| C65 | C68 | 1.411054 |
| C65 | H66 | 1.100212 |
| C68 | C69 | 1.489791 |
| C69 | C82 | 1.417186 |
| C69 | C70 | 1.413827 |
| C70 | C76 | 1.416516 |
| C70 | O71 | 1.362432 |
| O71 | C72 | 1.414796 |
| C72 | H75 | 1.105554 |
| C72 | H74 | 1.113417 |
| C72 | H73 | 1.112772 |
| C76 | H77 | 1.097620 |
| C76 | C78 | 1.408881 |
| C78 | C79 | 1.395984 |
| C78 | H81 | 1.100281 |
| C79 | C82 | 1.415409 |
| C79 | H80 | 1.095858 |
| C82 | O83 | 1.349689 |
| O83 | C84 | 1.426658 |
| C84 | H85 | 1.112063 |
| C84 | H86 | 1.113460 |
| C84 | H87 | 1.105257 |
Solvation input
| CPCM Dielectric | -0.01581595Eh |
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 | -2163.21835239 | Eh |
| Nuclear Repulsion | 6043.43465024 | Eh |
| Electronic Energy | -8206.65300263 | Eh |
| One Electron Energy | -15047.56443327 | Eh |
| Two Electron Energy | 6840.91143064 | Eh |
| Potential Energy | -4239.52132504 | Eh |
| Kinetic Energy | 2076.30297265 | Eh |
| Virial Ratio | 2.04186064 | |
| MP2 Energy | -2166.71217137 | Eh |
| Dispersion correction | -0.082128163 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.48559 | -58.91171 | 0.57387 |
| y | 16.79068 | -14.89952 | 1.89115 |
| z | 25.88229 | -24.91022 | 0.97207 |
| μ [Debye] | 5.59813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2163.21835239 | Eh |
| CPCM Dielectric | -0.01581595 | Eh |
| Nuclear Repulsion | 6043.43465024 | Eh |
| MP2 Energy | -2166.71217137 | Eh |
| Dispersion correction | -0.082128163 | Eh |
Report data
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