GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6ome01-rxt/3h-ptbu3-6ome01-rxt-orcasp 3h_ptbu3_6ome01_rxt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5602 |
| 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 | O2 | 1.979474 |
| Pd1 | P27 | 2.279483 |
| Pd1 | O8 | 2.130468 |
| Pd1 | O4 | 2.155391 |
| O2 | H3 | 0.980135 |
| O4 | B7 | 1.542918 |
| O4 | H6 | 0.977714 |
| O5 | B7 | 1.431100 |
| O5 | H25 | 0.970790 |
| B7 | C9 | 1.606949 |
| B7 | O8 | 1.559270 |
| O8 | H26 | 0.977705 |
| C9 | C11 | 1.430160 |
| C9 | C10 | 1.394623 |
| C10 | H21 | 1.102173 |
| C10 | C14 | 1.424140 |
| C11 | C12 | 1.387348 |
| C11 | H19 | 1.102535 |
| C12 | H20 | 1.102291 |
| C12 | C13 | 1.426159 |
| C13 | C18 | 1.427081 |
| C13 | C14 | 1.441399 |
| C14 | C15 | 1.428439 |
| C15 | H23 | 1.101414 |
| C15 | C16 | 1.381215 |
| C16 | C17 | 1.428656 |
| C16 | H24 | 1.099741 |
| C17 | C18 | 1.393265 |
| C17 | O67 | 1.363662 |
| C18 | H22 | 1.098775 |
| P27 | C28 | 1.939999 |
| P27 | C41 | 1.944325 |
| P27 | C54 | 1.936622 |
| C28 | C29 | 1.541906 |
| C28 | C33 | 1.540706 |
| C28 | C37 | 1.539882 |
| C29 | H32 | 1.102101 |
| C29 | H31 | 1.110662 |
| C29 | H30 | 1.107533 |
| C33 | H36 | 1.104696 |
| C33 | H34 | 1.110654 |
| C33 | H35 | 1.107940 |
| C37 | H39 | 1.105304 |
| C37 | H38 | 1.111111 |
| C37 | H40 | 1.104636 |
| C41 | C50 | 1.539167 |
| C41 | C42 | 1.542153 |
| C41 | C46 | 1.546151 |
| C42 | H43 | 1.106580 |
| C42 | H44 | 1.106278 |
| C42 | H45 | 1.110237 |
| C46 | H49 | 1.102743 |
| C46 | H48 | 1.110720 |
| C46 | H47 | 1.107500 |
| C50 | H52 | 1.105673 |
| C50 | H53 | 1.105751 |
| C50 | H51 | 1.110772 |
| C54 | C55 | 1.545929 |
| C54 | C59 | 1.542830 |
| C54 | C63 | 1.540087 |
| C55 | H58 | 1.111125 |
| C55 | H57 | 1.102218 |
| C55 | H56 | 1.106129 |
| C59 | H62 | 1.110694 |
| C59 | H60 | 1.107591 |
| C59 | H61 | 1.105579 |
| C63 | H65 | 1.104902 |
| C63 | H64 | 1.106252 |
| C63 | H66 | 1.110882 |
| O67 | C68 | 1.412745 |
| C68 | H69 | 1.113923 |
| C68 | H70 | 1.105992 |
| C68 | H71 | 1.113811 |
Solvation input
| CPCM Dielectric | -0.01541338Eh |
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 | -1766.30833798 | Eh |
| Nuclear Repulsion | 3968.30104101 | Eh |
| Electronic Energy | -5734.60937899 | Eh |
| One Electron Energy | -10371.83175343 | Eh |
| Two Electron Energy | 4637.22237444 | Eh |
| Potential Energy | -3447.48892834 | Eh |
| Kinetic Energy | 1681.18059036 | Eh |
| Virial Ratio | 2.05063570 | |
| MP2 Energy | -1769.05916313 | Eh |
| Dispersion correction | -0.062026736 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -66.66337 | 68.25051 | 1.58714 |
| y | -92.54341 | 90.83979 | -1.70362 |
| z | 77.47210 | -75.93026 | 1.54184 |
| μ [Debye] | 7.09823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1766.30833798 | Eh |
| CPCM Dielectric | -0.01541338 | Eh |
| Nuclear Repulsion | 3968.30104101 | Eh |
| MP2 Energy | -1769.05916313 | Eh |
| Dispersion correction | -0.062026736 | Eh |
Report data
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