GENERAL INFO
| Title: | /9e-pcbu3/9e-pcbu3-16-t2-h2o 9e-pcbu3-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/441 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H34BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C12 | 2.016292 |
| Pd1 | O2 | 2.173917 |
| Pd1 | O7 | 2.025692 |
| Pd1 | P31 | 2.415918 |
| O2 | H3 | 0.974351 |
| O2 | B4 | 1.414488 |
| B4 | O6 | 1.374789 |
| B4 | O5 | 1.348103 |
| O5 | H29 | 1.012910 |
| O6 | H30 | 0.973612 |
| O7 | H8 | 0.979076 |
| O9 | H10 | 1.014511 |
| O9 | H11 | 0.975166 |
| C12 | C13 | 1.393351 |
| C12 | C14 | 1.430557 |
| C13 | H24 | 1.102839 |
| C13 | C17 | 1.428297 |
| C14 | C15 | 1.389463 |
| C14 | H22 | 1.102473 |
| C15 | C16 | 1.425344 |
| C15 | H23 | 1.102317 |
| C16 | C17 | 1.443321 |
| C16 | C21 | 1.425985 |
| C17 | C18 | 1.426827 |
| C18 | H27 | 1.101822 |
| C18 | C19 | 1.387042 |
| C19 | H28 | 1.100883 |
| C19 | C20 | 1.421986 |
| C20 | H25 | 1.100654 |
| C20 | C21 | 1.387194 |
| C21 | H26 | 1.101645 |
| P31 | C43 | 1.850627 |
| P31 | C32 | 1.852658 |
| P31 | C54 | 1.850283 |
| C32 | H42 | 1.110898 |
| C32 | C33 | 1.557248 |
| C32 | C39 | 1.558118 |
| C33 | H37 | 1.107603 |
| C33 | C34 | 1.553570 |
| C33 | H38 | 1.107842 |
| C34 | H35 | 1.107809 |
| C34 | H36 | 1.108059 |
| C34 | C39 | 1.552614 |
| C39 | H41 | 1.107593 |
| C39 | H40 | 1.107536 |
| C43 | C44 | 1.557342 |
| C43 | C51 | 1.558049 |
| C43 | H50 | 1.111800 |
| C44 | H45 | 1.106649 |
| C44 | H46 | 1.108241 |
| C44 | C47 | 1.550894 |
| C47 | C51 | 1.552596 |
| C47 | H48 | 1.107088 |
| C47 | H49 | 1.108728 |
| C51 | H52 | 1.107143 |
| C51 | H53 | 1.108254 |
| C54 | C55 | 1.557503 |
| C54 | H64 | 1.111762 |
| C54 | C61 | 1.556172 |
| C55 | H56 | 1.109892 |
| C55 | C57 | 1.550915 |
| C55 | H60 | 1.108172 |
| C57 | H58 | 1.108779 |
| C57 | C61 | 1.550021 |
| C57 | H59 | 1.109215 |
| C61 | H63 | 1.108650 |
| C61 | H62 | 1.111427 |
Solvation input
| CPCM Dielectric | -0.01283135Eh |
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 | -1724.74686491 | Eh |
| Nuclear Repulsion | 3677.44307250 | Eh |
| Electronic Energy | -5402.18993741 | Eh |
| One Electron Energy | -9736.72016465 | Eh |
| Two Electron Energy | 4334.53022724 | Eh |
| Potential Energy | -3364.71620854 | Eh |
| Kinetic Energy | 1639.96934363 | Eh |
| Virial Ratio | 2.05169458 | |
| MP2 Energy | -1727.37904278 | Eh |
| Dispersion correction | -0.054943009 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.82366 | 10.40123 | -1.42243 |
| y | 17.30895 | -17.93653 | -0.62758 |
| z | 9.31733 | -8.41354 | 0.90379 |
| μ [Debye] | 4.57100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1724.74686491 | Eh |
| CPCM Dielectric | -0.01283135 | Eh |
| Nuclear Repulsion | 3677.4430725 | Eh |
| MP2 Energy | -1727.37904278 | Eh |
| Dispersion correction | -0.054943009 | Eh |
Report data
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