GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-15-t2/3t-tbujohnphos-15-t2-orcasp 3t-tbujohnphos-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3830 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H38BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.987870 |
| Pd1 | C9 | 2.015247 |
| Pd1 | O4 | 2.201330 |
| Pd1 | P28 | 2.479556 |
| O2 | H3 | 0.977790 |
| O4 | H6 | 0.984760 |
| O4 | B7 | 1.397272 |
| O5 | B7 | 1.359898 |
| O5 | H27 | 0.986286 |
| B7 | O8 | 1.370808 |
| O8 | H26 | 0.973696 |
| C9 | C10 | 1.398098 |
| C9 | C11 | 1.431853 |
| C10 | C14 | 1.430459 |
| C10 | H21 | 1.102876 |
| C11 | H19 | 1.100165 |
| C11 | C12 | 1.386537 |
| C12 | C13 | 1.426622 |
| C12 | H20 | 1.102593 |
| C13 | C18 | 1.424983 |
| C13 | C14 | 1.442126 |
| C14 | C15 | 1.425848 |
| C15 | H24 | 1.101555 |
| C15 | C16 | 1.387698 |
| C16 | C17 | 1.421195 |
| C16 | H25 | 1.100844 |
| C17 | H22 | 1.100688 |
| C17 | C18 | 1.387863 |
| C18 | H23 | 1.101677 |
| P28 | C50 | 1.939760 |
| P28 | C63 | 1.924500 |
| P28 | C29 | 1.868781 |
| C29 | C48 | 1.415539 |
| C29 | C30 | 1.426823 |
| C30 | C42 | 1.417631 |
| C30 | C31 | 1.489787 |
| C31 | C40 | 1.418388 |
| C31 | C32 | 1.413426 |
| C32 | H39 | 1.096694 |
| C32 | C33 | 1.404564 |
| C33 | C35 | 1.402915 |
| C33 | H34 | 1.099781 |
| C35 | C37 | 1.404386 |
| C35 | H36 | 1.100215 |
| C37 | H38 | 1.100406 |
| C37 | C40 | 1.405607 |
| C40 | H41 | 1.101484 |
| C42 | C44 | 1.397107 |
| C42 | H43 | 1.100260 |
| C44 | H45 | 1.100477 |
| C44 | C46 | 1.401207 |
| C46 | H47 | 1.100439 |
| C46 | C48 | 1.399383 |
| C48 | H49 | 1.095243 |
| C50 | C59 | 1.537118 |
| C50 | C55 | 1.540484 |
| C50 | C51 | 1.544024 |
| C51 | H53 | 1.111253 |
| C51 | H52 | 1.107725 |
| C51 | H54 | 1.106249 |
| C55 | H57 | 1.106426 |
| C55 | H58 | 1.110805 |
| C55 | H56 | 1.106756 |
| C59 | H60 | 1.111361 |
| C59 | H62 | 1.106097 |
| C59 | H61 | 1.106208 |
| C63 | C64 | 1.541161 |
| C63 | C68 | 1.536321 |
| C63 | C72 | 1.542197 |
| C64 | H66 | 1.111263 |
| C64 | H65 | 1.107730 |
| C64 | H67 | 1.109087 |
| C68 | H69 | 1.106748 |
| C68 | H71 | 1.111224 |
| C68 | H70 | 1.105743 |
| C72 | H75 | 1.110151 |
| C72 | H74 | 1.109003 |
| C72 | H73 | 1.111150 |
Solvation input
| CPCM Dielectric | -0.01662717Eh |
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 | -1956.05248705 | Eh |
| Nuclear Repulsion | 4915.26759926 | Eh |
| Electronic Energy | -6871.32008631 | Eh |
| One Electron Energy | -12515.18035433 | Eh |
| Two Electron Energy | 5643.86026802 | Eh |
| Potential Energy | -3826.11078568 | Eh |
| Kinetic Energy | 1870.05829864 | Eh |
| Virial Ratio | 2.04598476 | |
| MP2 Energy | -1959.14172677 | Eh |
| Dispersion correction | -0.073976568 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.65722 | -42.59568 | 2.06154 |
| y | 4.88166 | -3.48485 | 1.39681 |
| z | -20.25372 | 19.28845 | -0.96528 |
| μ [Debye] | 6.78845 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1956.05248705 | Eh |
| CPCM Dielectric | -0.01662717 | Eh |
| Nuclear Repulsion | 4915.26759926 | Eh |
| MP2 Energy | -1959.14172677 | Eh |
| Dispersion correction | -0.073976568 | Eh |
Report data
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