GENERAL INFO
| Title: | /2i-ptbu2cy/2i-ptbu2cy-13-t1 2i-ptbu2cy-13-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1694 |
| 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 | 2.295169 |
| Pd1 | O4 | 2.095484 |
| Pd1 | C10 | 2.394064 |
| Pd1 | O2 | 1.991848 |
| Pd1 | P28 | 2.309386 |
| O2 | H3 | 0.979388 |
| O4 | B7 | 1.616567 |
| O4 | H6 | 0.978240 |
| O5 | B7 | 1.432060 |
| O5 | H27 | 0.970944 |
| B7 | O8 | 1.445537 |
| B7 | C9 | 1.646073 |
| O8 | H26 | 0.972494 |
| C9 | C11 | 1.441664 |
| C9 | C10 | 1.417266 |
| C10 | H21 | 1.104318 |
| C10 | C14 | 1.438207 |
| C11 | C12 | 1.380500 |
| C11 | H19 | 1.100938 |
| C12 | H20 | 1.102173 |
| C12 | C13 | 1.436565 |
| C13 | C18 | 1.422883 |
| C13 | C14 | 1.439008 |
| C14 | C15 | 1.420025 |
| C15 | H24 | 1.101344 |
| C15 | C16 | 1.390039 |
| C16 | H25 | 1.100530 |
| C16 | C17 | 1.418143 |
| C17 | H22 | 1.100624 |
| C17 | C18 | 1.389832 |
| C18 | H23 | 1.101357 |
| P28 | C55 | 1.869179 |
| P28 | C42 | 1.917417 |
| P28 | C29 | 1.914009 |
| C29 | C30 | 1.538929 |
| C29 | C38 | 1.542677 |
| C29 | C34 | 1.543767 |
| C30 | H33 | 1.106762 |
| C30 | H32 | 1.110909 |
| C30 | H31 | 1.106184 |
| C34 | H36 | 1.107217 |
| C34 | H35 | 1.110039 |
| C34 | H37 | 1.110045 |
| C38 | H39 | 1.110843 |
| C38 | H40 | 1.105676 |
| C38 | H41 | 1.108479 |
| C42 | C47 | 1.539087 |
| C42 | C51 | 1.539219 |
| C42 | C43 | 1.543924 |
| C43 | H45 | 1.107233 |
| C43 | H44 | 1.105079 |
| C43 | H46 | 1.111123 |
| C47 | H48 | 1.111112 |
| C47 | H50 | 1.106694 |
| C47 | H49 | 1.106092 |
| C51 | H54 | 1.110433 |
| C51 | H52 | 1.105877 |
| C51 | H53 | 1.105572 |
| C55 | H71 | 1.114469 |
| C55 | C56 | 1.539310 |
| C55 | C68 | 1.542227 |
| C56 | C59 | 1.538190 |
| C56 | H57 | 1.107074 |
| C56 | H58 | 1.109806 |
| C59 | H60 | 1.110521 |
| C59 | H67 | 1.112911 |
| C59 | C61 | 1.533257 |
| C61 | H62 | 1.114002 |
| C61 | H63 | 1.110315 |
| C61 | C64 | 1.533212 |
| C64 | C68 | 1.534439 |
| C64 | H66 | 1.111914 |
| C64 | H65 | 1.110356 |
| C68 | H69 | 1.112827 |
| C68 | H70 | 1.108988 |
Solvation input
| CPCM Dielectric | -0.01454127Eh |
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 | -1729.26795719 | Eh |
| Nuclear Repulsion | 4047.53518721 | Eh |
| Electronic Energy | -5776.80314440 | Eh |
| One Electron Energy | -10477.87530341 | Eh |
| Two Electron Energy | 4701.07215901 | Eh |
| Potential Energy | -3373.49530116 | Eh |
| Kinetic Energy | 1644.22734397 | Eh |
| Virial Ratio | 2.05172071 | |
| MP2 Energy | -1731.98582549 | Eh |
| Dispersion correction | -0.063748171 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 72.77827 | -70.83173 | 1.94654 |
| y | -43.62691 | 42.56459 | -1.06233 |
| z | 4.35320 | -4.67669 | -0.32349 |
| μ [Debye] | 5.69624 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1729.26795719 | Eh |
| CPCM Dielectric | -0.01454127 | Eh |
| Nuclear Repulsion | 4047.53518721 | Eh |
| MP2 Energy | -1731.98582549 | Eh |
| Dispersion correction | -0.063748171 | Eh |
Report data
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