GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-23-ts-c5-c6/3d-pcpt3-23-ts-c5-c6-orcasp 3d-pcpt3-23-ts-c5-c6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4918 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 2.031600 |
| Pd1 | O2 | 2.147489 |
| Pd1 | P31 | 2.246764 |
| Pd1 | C10 | 2.165472 |
| O2 | H3 | 0.983623 |
| O2 | B4 | 1.524671 |
| B4 | O5 | 1.421184 |
| B4 | O6 | 1.452411 |
| B4 | O7 | 1.559149 |
| O5 | H29 | 0.971922 |
| O6 | H30 | 0.973386 |
| O7 | H8 | 1.316079 |
| O7 | H9 | 0.976490 |
| H8 | C10 | 1.373669 |
| C10 | C11 | 1.403307 |
| C10 | C12 | 1.436820 |
| C11 | H22 | 1.102697 |
| C11 | C15 | 1.424757 |
| C12 | C13 | 1.384503 |
| C12 | H20 | 1.101984 |
| C13 | C14 | 1.428149 |
| C13 | H21 | 1.101996 |
| C14 | C19 | 1.424162 |
| C14 | C15 | 1.444134 |
| C15 | C16 | 1.426545 |
| C16 | C17 | 1.386917 |
| C16 | H25 | 1.101249 |
| C17 | C18 | 1.421545 |
| C17 | H26 | 1.100485 |
| C18 | C19 | 1.388269 |
| C18 | H23 | 1.100672 |
| C19 | H24 | 1.101394 |
| O27 | H28 | 0.986979 |
| P31 | C46 | 1.861268 |
| P31 | C32 | 1.872570 |
| P31 | C60 | 1.854667 |
| C32 | H45 | 1.109765 |
| C32 | C33 | 1.563339 |
| C32 | C42 | 1.550959 |
| C33 | C34 | 1.547470 |
| C33 | H40 | 1.107162 |
| C33 | H41 | 1.107305 |
| C34 | H35 | 1.107289 |
| C34 | C37 | 1.534179 |
| C34 | H36 | 1.110787 |
| C37 | H38 | 1.108954 |
| C37 | H39 | 1.112249 |
| C37 | C42 | 1.533060 |
| C42 | H44 | 1.108011 |
| C42 | H43 | 1.111120 |
| C46 | C57 | 1.548149 |
| C46 | H47 | 1.111901 |
| C46 | C48 | 1.564318 |
| C48 | H56 | 1.109423 |
| C48 | H49 | 1.109158 |
| C48 | C50 | 1.545514 |
| C50 | H55 | 1.108288 |
| C50 | H51 | 1.108426 |
| C50 | C52 | 1.535607 |
| C52 | H54 | 1.108896 |
| C52 | H53 | 1.113240 |
| C52 | C57 | 1.534198 |
| C57 | H58 | 1.108496 |
| C57 | H59 | 1.105991 |
| C60 | C62 | 1.551037 |
| C60 | H61 | 1.108177 |
| C60 | C71 | 1.539635 |
| C62 | H64 | 1.108011 |
| C62 | H63 | 1.110036 |
| C62 | C65 | 1.558275 |
| C65 | C67 | 1.543841 |
| C65 | H70 | 1.108051 |
| C65 | H66 | 1.109364 |
| C67 | H68 | 1.111138 |
| C67 | H69 | 1.108271 |
| C67 | C71 | 1.533964 |
| C71 | H72 | 1.106304 |
| C71 | H73 | 1.110783 |
Solvation input
| CPCM Dielectric | -0.01360487Eh |
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 | -1842.32659585 | Eh |
| Nuclear Repulsion | 4432.16587500 | Eh |
| Electronic Energy | -6274.49247085 | Eh |
| One Electron Energy | -11401.20660484 | Eh |
| Two Electron Energy | 5126.71413399 | Eh |
| Potential Energy | -3599.27935368 | Eh |
| Kinetic Energy | 1756.95275782 | Eh |
| Virial Ratio | 2.04859199 | |
| MP2 Energy | -1845.21871378 | Eh |
| Dispersion correction | -0.065828136 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.12619 | -50.20197 | 1.92422 |
| y | -80.09247 | 77.56047 | -2.53200 |
| z | -28.66612 | 27.94394 | -0.72218 |
| μ [Debye] | 8.28921 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.32659585 | Eh |
| CPCM Dielectric | -0.01360487 | Eh |
| Nuclear Repulsion | 4432.165875 | Eh |
| MP2 Energy | -1845.21871378 | Eh |
| Dispersion correction | -0.065828136 | Eh |
Report data
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