GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-06-c2-h2o/3k-phjohnphos-06-c2-h2o-orcasp 3k-phjohnphos-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4412 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H32BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.177463 |
| Pd1 | C12 | 1.979975 |
| Pd1 | O7 | 2.219427 |
| Pd1 | P31 | 2.227650 |
| O2 | H3 | 0.976250 |
| O2 | B4 | 1.531495 |
| B4 | O6 | 1.460293 |
| B4 | O5 | 1.436620 |
| B4 | O7 | 1.519630 |
| O5 | H29 | 0.972044 |
| O6 | H30 | 0.973191 |
| O7 | H8 | 0.976423 |
| O9 | H10 | 0.996952 |
| O9 | H11 | 0.976600 |
| C12 | C14 | 1.428578 |
| C12 | C13 | 1.389695 |
| C13 | H24 | 1.099824 |
| C13 | C17 | 1.428435 |
| C14 | C15 | 1.386729 |
| C14 | H22 | 1.101113 |
| C15 | C16 | 1.425955 |
| C15 | H23 | 1.101699 |
| C16 | C21 | 1.425474 |
| C16 | C17 | 1.443039 |
| C17 | C18 | 1.426579 |
| C18 | H27 | 1.101704 |
| C18 | C19 | 1.387457 |
| C19 | C20 | 1.421698 |
| C19 | H28 | 1.100895 |
| C20 | H25 | 1.100686 |
| C20 | C21 | 1.387839 |
| C21 | H26 | 1.101666 |
| P31 | C32 | 1.849138 |
| P31 | C64 | 1.840786 |
| P31 | C53 | 1.843835 |
| C32 | C33 | 1.424060 |
| C32 | C51 | 1.416021 |
| C33 | C40 | 1.486070 |
| C33 | C34 | 1.417590 |
| C34 | C36 | 1.397392 |
| C34 | H35 | 1.100081 |
| C36 | H37 | 1.100563 |
| C36 | C38 | 1.403465 |
| C38 | H39 | 1.100157 |
| C38 | C51 | 1.398147 |
| C40 | C49 | 1.411902 |
| C40 | C41 | 1.415049 |
| C41 | C42 | 1.401090 |
| C41 | H48 | 1.100975 |
| C42 | C44 | 1.405371 |
| C42 | H43 | 1.100623 |
| C44 | H45 | 1.100799 |
| C44 | C46 | 1.402411 |
| C46 | C49 | 1.406883 |
| C46 | H47 | 1.100846 |
| C49 | H50 | 1.099501 |
| C51 | H52 | 1.100511 |
| C53 | C62 | 1.416394 |
| C53 | C54 | 1.408566 |
| C54 | C56 | 1.404406 |
| C54 | H55 | 1.099373 |
| C56 | H57 | 1.100670 |
| C56 | C58 | 1.402653 |
| C58 | C60 | 1.405140 |
| C58 | H59 | 1.100649 |
| C60 | H61 | 1.100812 |
| C60 | C62 | 1.403174 |
| C62 | H63 | 1.108883 |
| C64 | C73 | 1.407353 |
| C64 | C65 | 1.411822 |
| C65 | H66 | 1.099806 |
| C65 | C67 | 1.399801 |
| C67 | H68 | 1.100282 |
| C67 | C69 | 1.404791 |
| C69 | H70 | 1.100580 |
| C69 | C71 | 1.402755 |
| C71 | H72 | 1.100496 |
| C71 | C73 | 1.404216 |
| C73 | H74 | 1.099222 |
Solvation input
| CPCM Dielectric | -0.01932671Eh |
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 | -2179.60822030 | Eh |
| Nuclear Repulsion | 5755.86311083 | Eh |
| Electronic Energy | -7935.47133113 | Eh |
| One Electron Energy | -14498.24679831 | Eh |
| Two Electron Energy | 6562.77546718 | Eh |
| Potential Energy | -4272.41927795 | Eh |
| Kinetic Energy | 2092.81105765 | Eh |
| Virial Ratio | 2.04147396 | |
| MP2 Energy | -2183.01482436 | Eh |
| Dispersion correction | -0.079683272 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.65116 | -14.92506 | 1.72610 |
| y | -91.41372 | 89.37530 | -2.03842 |
| z | 3.72459 | -3.23925 | 0.48534 |
| μ [Debye] | 6.90046 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2179.6082203 | Eh |
| CPCM Dielectric | -0.01932671 | Eh |
| Nuclear Repulsion | 5755.86311083 | Eh |
| MP2 Energy | -2183.01482436 | Eh |
| Dispersion correction | -0.079683272 | Eh |
Report data
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