GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-15-t2/3g-ptbu2cy-15-t2-orcasp 3g-ptbu2cy-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4690 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.025174 |
| Pd1 | O4 | 2.197397 |
| Pd1 | O2 | 1.979801 |
| Pd1 | P28 | 2.415006 |
| O2 | H3 | 0.977793 |
| O4 | H6 | 0.975082 |
| O4 | B7 | 1.404911 |
| O5 | B7 | 1.354273 |
| O5 | H26 | 0.989692 |
| B7 | O8 | 1.370575 |
| O8 | H27 | 0.973688 |
| C9 | C11 | 1.433658 |
| C9 | C10 | 1.397829 |
| C10 | H21 | 1.103186 |
| C10 | C14 | 1.429674 |
| C11 | C12 | 1.386971 |
| C11 | H19 | 1.101373 |
| C12 | H20 | 1.102507 |
| C12 | C13 | 1.426675 |
| C13 | C18 | 1.425182 |
| C13 | C14 | 1.442443 |
| C14 | C15 | 1.426046 |
| C15 | H24 | 1.101597 |
| C15 | C16 | 1.387585 |
| C16 | H25 | 1.100875 |
| C16 | C17 | 1.421351 |
| C17 | H22 | 1.100735 |
| C17 | C18 | 1.387825 |
| C18 | H23 | 1.101701 |
| P28 | C42 | 1.920253 |
| P28 | C29 | 1.912495 |
| P28 | C55 | 1.889443 |
| C29 | C30 | 1.544512 |
| C29 | C34 | 1.540976 |
| C29 | C38 | 1.536060 |
| C30 | H32 | 1.108535 |
| C30 | H31 | 1.106378 |
| C30 | H33 | 1.111350 |
| C34 | H35 | 1.106770 |
| C34 | H36 | 1.111243 |
| C34 | H37 | 1.108440 |
| C38 | H39 | 1.107605 |
| C38 | H41 | 1.111504 |
| C38 | H40 | 1.106944 |
| C42 | C47 | 1.543098 |
| C42 | C51 | 1.537694 |
| C42 | C43 | 1.543328 |
| C43 | H46 | 1.107787 |
| C43 | H44 | 1.103866 |
| C43 | H45 | 1.110988 |
| C47 | H50 | 1.110327 |
| C47 | H49 | 1.107434 |
| C47 | H48 | 1.109947 |
| C51 | H53 | 1.106111 |
| C51 | H52 | 1.106386 |
| C51 | H54 | 1.111507 |
| C55 | H71 | 1.114089 |
| C55 | C68 | 1.540056 |
| C55 | C56 | 1.543714 |
| C56 | H58 | 1.111216 |
| C56 | C59 | 1.536220 |
| C56 | H57 | 1.112611 |
| C59 | H67 | 1.116445 |
| C59 | H60 | 1.110036 |
| C59 | C61 | 1.533679 |
| C61 | H63 | 1.109946 |
| C61 | H62 | 1.113315 |
| C61 | C64 | 1.533383 |
| C64 | H66 | 1.113641 |
| C64 | H65 | 1.110198 |
| C64 | C68 | 1.538202 |
| C68 | H70 | 1.106513 |
| C68 | H69 | 1.109094 |
Solvation input
| CPCM Dielectric | -0.01475270Eh |
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 | -1729.28444114 | Eh |
| Nuclear Repulsion | 3897.31702592 | Eh |
| Electronic Energy | -5626.60146706 | Eh |
| One Electron Energy | -10176.78343872 | Eh |
| Two Electron Energy | 4550.18197166 | Eh |
| Potential Energy | -3373.52105675 | Eh |
| Kinetic Energy | 1644.23661561 | Eh |
| Virial Ratio | 2.05172481 | |
| MP2 Energy | -1731.99381114 | Eh |
| Dispersion correction | -0.061816819 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -63.57646 | 60.98397 | -2.59249 |
| y | 16.32883 | -14.51184 | 1.81699 |
| z | -19.42669 | 18.94353 | -0.48316 |
| μ [Debye] | 8.14005 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1729.28444114 | Eh |
| CPCM Dielectric | -0.0147527 | Eh |
| Nuclear Repulsion | 3897.31702592 | Eh |
| MP2 Energy | -1731.99381114 | Eh |
| Dispersion correction | -0.061816819 | Eh |
Report data
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