GENERAL INFO
| Title: | /3g-ptbu2cy/3g-ptbu2cy-06-c2-h2o/3g-ptbu2cy-06-c2-h2o-orcasp 3g-ptbu2cy-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4708 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H42BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.161012 |
| Pd1 | O7 | 2.206208 |
| Pd1 | P31 | 2.268605 |
| Pd1 | C17 | 1.972858 |
| O2 | B4 | 1.534355 |
| O2 | H3 | 0.976235 |
| B4 | O7 | 1.528795 |
| B4 | O5 | 1.428375 |
| B4 | O6 | 1.458203 |
| O5 | H29 | 0.971538 |
| O6 | H30 | 0.972926 |
| O7 | H8 | 0.976059 |
| O9 | H10 | 0.993111 |
| O9 | H11 | 0.977704 |
| H12 | C14 | 1.101920 |
| H13 | C15 | 1.102020 |
| C14 | C17 | 1.431972 |
| C14 | C15 | 1.387877 |
| C15 | C18 | 1.425861 |
| H16 | C19 | 1.101585 |
| C17 | C20 | 1.392415 |
| C18 | C19 | 1.425151 |
| C18 | C21 | 1.442584 |
| C19 | C22 | 1.387640 |
| C20 | C21 | 1.428978 |
| C20 | H24 | 1.101239 |
| C21 | C25 | 1.426436 |
| C22 | C26 | 1.421480 |
| C22 | H23 | 1.100556 |
| C25 | H27 | 1.101566 |
| C25 | C26 | 1.387511 |
| C26 | H28 | 1.100796 |
| P31 | C45 | 1.924027 |
| P31 | C32 | 1.920907 |
| P31 | C58 | 1.883299 |
| C32 | C33 | 1.544374 |
| C32 | C41 | 1.537818 |
| C32 | C37 | 1.539871 |
| C33 | H34 | 1.104563 |
| C33 | H36 | 1.110889 |
| C33 | H35 | 1.108917 |
| C37 | H40 | 1.110764 |
| C37 | H39 | 1.106413 |
| C37 | H38 | 1.107189 |
| C41 | H43 | 1.105858 |
| C41 | H44 | 1.111039 |
| C41 | H42 | 1.106351 |
| C45 | C46 | 1.539240 |
| C45 | C50 | 1.543607 |
| C45 | C54 | 1.543116 |
| C46 | H47 | 1.110929 |
| C46 | H49 | 1.105045 |
| C46 | H48 | 1.106758 |
| C50 | H52 | 1.105482 |
| C50 | H53 | 1.110490 |
| C50 | H51 | 1.110638 |
| C54 | H57 | 1.110097 |
| C54 | H55 | 1.105997 |
| C54 | H56 | 1.107506 |
| C58 | C71 | 1.541762 |
| C58 | H74 | 1.112371 |
| C58 | C59 | 1.541867 |
| C59 | H60 | 1.105452 |
| C59 | H61 | 1.111829 |
| C59 | C62 | 1.533955 |
| C62 | C64 | 1.532504 |
| C62 | H70 | 1.112242 |
| C62 | H63 | 1.110022 |
| C64 | H65 | 1.113760 |
| C64 | H66 | 1.110085 |
| C64 | C67 | 1.533051 |
| C67 | C71 | 1.539211 |
| C67 | H68 | 1.110388 |
| C67 | H69 | 1.113341 |
| C71 | H73 | 1.105727 |
| C71 | H72 | 1.110055 |
Solvation input
| CPCM Dielectric | -0.01524375Eh |
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 | -1805.57559252 | Eh |
| Nuclear Repulsion | 4303.05616551 | Eh |
| Electronic Energy | -6108.63175803 | Eh |
| One Electron Energy | -11092.79847617 | Eh |
| Two Electron Energy | 4984.16671814 | Eh |
| Potential Energy | -3525.94608134 | Eh |
| Kinetic Energy | 1720.37048881 | Eh |
| Virial Ratio | 2.04952718 | |
| MP2 Energy | -1808.41663671 | Eh |
| Dispersion correction | -0.067233980 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -73.10701 | 73.04457 | -0.06244 |
| y | 95.89707 | -93.06301 | 2.83406 |
| z | 3.07063 | -3.96062 | -0.88999 |
| μ [Debye] | 7.55212 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.57559252 | Eh |
| CPCM Dielectric | -0.01524375 | Eh |
| Nuclear Repulsion | 4303.05616551 | Eh |
| MP2 Energy | -1808.41663671 | Eh |
| Dispersion correction | -0.067233980 | Eh |
Report data
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