GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome04-ts-c1-c2/3h-ptbu3-6ome04-ts-c1-c2-orcasp 3h_ptbu3_6ome04_ts_c1_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5596 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P27 | 2.309072 |
| Pd1 | O2 | 2.027406 |
| Pd1 | C9 | 2.238770 |
| Pd1 | O4 | 2.108452 |
| O2 | H3 | 0.977428 |
| O4 | B7 | 1.512756 |
| O4 | H6 | 0.981961 |
| O5 | H25 | 0.972932 |
| O5 | B7 | 1.427311 |
| B7 | C9 | 1.821612 |
| B7 | O8 | 1.422486 |
| O8 | H26 | 0.971454 |
| C9 | C10 | 1.402902 |
| C9 | C11 | 1.444806 |
| C10 | H21 | 1.102345 |
| C10 | C14 | 1.418492 |
| C11 | C12 | 1.382700 |
| C11 | H19 | 1.102945 |
| C12 | C13 | 1.432628 |
| C12 | H20 | 1.101707 |
| C13 | C18 | 1.414303 |
| C13 | C14 | 1.446452 |
| C14 | C15 | 1.423541 |
| C15 | C16 | 1.386976 |
| C15 | H23 | 1.101241 |
| C16 | H24 | 1.098011 |
| C16 | C17 | 1.428129 |
| C17 | C18 | 1.398603 |
| C17 | O67 | 1.359334 |
| C18 | H22 | 1.099920 |
| P27 | C41 | 1.948897 |
| P27 | C54 | 1.949654 |
| P27 | C28 | 1.939529 |
| C28 | C33 | 1.540428 |
| C28 | C37 | 1.541045 |
| C28 | C29 | 1.541433 |
| C29 | H32 | 1.108018 |
| C29 | H30 | 1.102090 |
| C29 | H31 | 1.111055 |
| C33 | H36 | 1.105124 |
| C33 | H34 | 1.104113 |
| C33 | H35 | 1.111194 |
| C37 | H39 | 1.110561 |
| C37 | H38 | 1.104626 |
| C37 | H40 | 1.108248 |
| C41 | C50 | 1.540451 |
| C41 | C46 | 1.541915 |
| C41 | C42 | 1.543687 |
| C42 | H44 | 1.108953 |
| C42 | H43 | 1.103016 |
| C42 | H45 | 1.101206 |
| C46 | H48 | 1.105013 |
| C46 | H47 | 1.110286 |
| C46 | H49 | 1.105115 |
| C50 | H52 | 1.103132 |
| C50 | H51 | 1.106266 |
| C50 | H53 | 1.111345 |
| C54 | C63 | 1.539157 |
| C54 | C59 | 1.545400 |
| C54 | C55 | 1.542497 |
| C55 | H58 | 1.106115 |
| C55 | H56 | 1.110928 |
| C55 | H57 | 1.108426 |
| C59 | H60 | 1.107132 |
| C59 | H61 | 1.104121 |
| C59 | H62 | 1.111108 |
| C63 | H65 | 1.105320 |
| C63 | H66 | 1.110831 |
| C63 | H64 | 1.106474 |
| O67 | C68 | 1.415816 |
| C68 | H71 | 1.105699 |
| C68 | H69 | 1.113051 |
| C68 | H70 | 1.112879 |
Solvation input
| CPCM Dielectric | -0.01604228Eh |
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 | -1766.26930691 | Eh |
| Nuclear Repulsion | 4056.57200437 | Eh |
| Electronic Energy | -5822.84131128 | Eh |
| One Electron Energy | -10548.06261576 | Eh |
| Two Electron Energy | 4725.22130448 | Eh |
| Potential Energy | -3447.47323366 | Eh |
| Kinetic Energy | 1681.20392675 | Eh |
| Virial Ratio | 2.05059790 | |
| MP2 Energy | -1769.03104319 | Eh |
| Dispersion correction | -0.064106488 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.40241 | -47.09560 | 0.30681 |
| y | -133.15346 | 129.62014 | -3.53332 |
| z | -5.85299 | 5.19142 | -0.66157 |
| μ [Debye] | 9.17028 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.26930691 | Eh |
| CPCM Dielectric | -0.01604228 | Eh |
| Nuclear Repulsion | 4056.57200437 | Eh |
| MP2 Energy | -1769.03104319 | Eh |
| Dispersion correction | -0.064106488 | Eh |
Report data
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