GENERAL INFO
| Title: | /3d-pcpt3/3d-pcpt3-08-c3-boh3/3d-pcpt3-08-c3-boh3-orcasp 3d-pcpt3-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4948 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.192100 |
| Pd1 | P31 | 2.245226 |
| Pd1 | C17 | 1.974558 |
| Pd1 | O9 | 2.187436 |
| O2 | B4 | 1.450529 |
| O2 | H3 | 0.972114 |
| B4 | O6 | 1.509012 |
| B4 | O5 | 1.440113 |
| B4 | O7 | 1.549486 |
| O5 | H29 | 0.971447 |
| O6 | H30 | 0.974500 |
| O7 | H8 | 0.975979 |
| O9 | H11 | 0.977394 |
| O9 | H10 | 1.037627 |
| H12 | C14 | 1.100300 |
| H13 | C15 | 1.102133 |
| C14 | C15 | 1.388332 |
| C14 | C17 | 1.429905 |
| C15 | C18 | 1.425835 |
| H16 | C19 | 1.101656 |
| C17 | C20 | 1.393399 |
| C18 | C19 | 1.425423 |
| C18 | C21 | 1.443026 |
| C19 | C22 | 1.387598 |
| C20 | H24 | 1.101529 |
| C20 | C21 | 1.428470 |
| C21 | C25 | 1.426859 |
| C22 | C26 | 1.421636 |
| C22 | H23 | 1.100606 |
| C25 | C26 | 1.387448 |
| C25 | H27 | 1.101696 |
| C26 | H28 | 1.100854 |
| P31 | C60 | 1.868641 |
| P31 | C32 | 1.865339 |
| P31 | C46 | 1.862916 |
| C32 | H45 | 1.112949 |
| C32 | C33 | 1.557077 |
| C32 | C42 | 1.543983 |
| C33 | C34 | 1.554808 |
| C33 | H41 | 1.107816 |
| C33 | H40 | 1.108973 |
| C34 | H36 | 1.108235 |
| C34 | C37 | 1.539119 |
| C34 | H35 | 1.109452 |
| C37 | H39 | 1.109022 |
| C37 | H38 | 1.112452 |
| C37 | C42 | 1.534082 |
| C42 | H43 | 1.108354 |
| C42 | H44 | 1.107680 |
| C46 | C57 | 1.555067 |
| C46 | H47 | 1.107077 |
| C46 | C48 | 1.562115 |
| C48 | C50 | 1.537866 |
| C48 | H49 | 1.108131 |
| C48 | H56 | 1.106700 |
| C50 | C52 | 1.534078 |
| C50 | H55 | 1.112339 |
| C50 | H51 | 1.108375 |
| C52 | H54 | 1.108796 |
| C52 | H53 | 1.111530 |
| C52 | C57 | 1.538166 |
| C57 | H58 | 1.107357 |
| C57 | H59 | 1.111430 |
| C60 | C71 | 1.557183 |
| C60 | H61 | 1.109445 |
| C60 | C62 | 1.561791 |
| C62 | H64 | 1.107473 |
| C62 | H63 | 1.108576 |
| C62 | C65 | 1.541934 |
| C65 | H70 | 1.111347 |
| C65 | C67 | 1.533310 |
| C65 | H66 | 1.108845 |
| C67 | C71 | 1.533847 |
| C67 | H69 | 1.113585 |
| C67 | H68 | 1.108501 |
| C71 | H73 | 1.106082 |
| C71 | H72 | 1.110500 |
Solvation input
| CPCM Dielectric | -0.01359602Eh |
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 | -1842.40140664 | Eh |
| Nuclear Repulsion | 4401.72425843 | Eh |
| Electronic Energy | -6244.12566507 | Eh |
| One Electron Energy | -11340.84904016 | Eh |
| Two Electron Energy | 5096.72337509 | Eh |
| Potential Energy | -3599.49797387 | Eh |
| Kinetic Energy | 1757.09656723 | Eh |
| Virial Ratio | 2.04854875 | |
| MP2 Energy | -1845.28549993 | Eh |
| Dispersion correction | -0.065816108 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.38090 | 18.68196 | 0.30106 |
| y | -99.09770 | 97.01998 | -2.07772 |
| z | 5.38376 | -6.43427 | -1.05051 |
| μ [Debye] | 5.96708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1842.40140664 | Eh |
| CPCM Dielectric | -0.01359602 | Eh |
| Nuclear Repulsion | 4401.72425843 | Eh |
| MP2 Energy | -1845.28549993 | Eh |
| Dispersion correction | -0.065816108 | Eh |
Report data
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