GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-06-c2-h2o 9f-pcpr3-06-c2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/407 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H28BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.166237 |
| Pd1 | O7 | 2.202642 |
| Pd1 | P31 | 2.236071 |
| Pd1 | C17 | 1.973539 |
| O2 | H3 | 0.976183 |
| O2 | B4 | 1.531593 |
| B4 | O7 | 1.533842 |
| B4 | O5 | 1.426885 |
| B4 | O6 | 1.459984 |
| O5 | H29 | 0.971434 |
| O6 | H30 | 0.972924 |
| O7 | H8 | 0.976190 |
| O9 | H10 | 0.976860 |
| O9 | H11 | 0.993286 |
| H12 | C14 | 1.101246 |
| H13 | C15 | 1.102097 |
| C14 | C17 | 1.429387 |
| C14 | C15 | 1.388463 |
| C15 | C18 | 1.425998 |
| H16 | C19 | 1.101611 |
| C17 | C20 | 1.391242 |
| C18 | C21 | 1.443372 |
| C18 | C19 | 1.425559 |
| C19 | C22 | 1.387462 |
| C20 | C21 | 1.428160 |
| C20 | H24 | 1.101864 |
| C21 | C25 | 1.426858 |
| C22 | C26 | 1.421630 |
| C22 | H23 | 1.100587 |
| C25 | C26 | 1.387372 |
| C25 | H27 | 1.101658 |
| C26 | H28 | 1.100844 |
| P31 | C48 | 1.826450 |
| P31 | C40 | 1.825963 |
| P31 | C32 | 1.826560 |
| C32 | C37 | 1.509519 |
| C32 | H33 | 1.102485 |
| C32 | C34 | 1.515783 |
| C34 | C37 | 1.508605 |
| C34 | H36 | 1.101792 |
| C34 | H35 | 1.101139 |
| C37 | H39 | 1.100891 |
| C37 | H38 | 1.100379 |
| C40 | H47 | 1.103684 |
| C40 | C41 | 1.519050 |
| C40 | C44 | 1.518995 |
| C41 | H43 | 1.101029 |
| C41 | C44 | 1.502063 |
| C41 | H42 | 1.102835 |
| C44 | H46 | 1.100837 |
| C44 | H45 | 1.102781 |
| C48 | H52 | 1.104150 |
| C48 | C53 | 1.515043 |
| C48 | C49 | 1.519839 |
| C49 | H51 | 1.101093 |
| C49 | H50 | 1.106567 |
| C49 | C53 | 1.503136 |
| C53 | H55 | 1.100893 |
| C53 | H54 | 1.100938 |
Solvation input
| CPCM Dielectric | -0.01505775Eh |
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 | -1607.25186001 | Eh |
| Nuclear Repulsion | 3131.35429367 | Eh |
| Electronic Energy | -4738.60615369 | Eh |
| One Electron Energy | -8488.07615614 | Eh |
| Two Electron Energy | 3749.47000245 | Eh |
| Potential Energy | -3130.19479040 | Eh |
| Kinetic Energy | 1522.94293039 | Eh |
| Virial Ratio | 2.05535922 | |
| MP2 Energy | -1609.64467089 | Eh |
| Dispersion correction | -0.048691135 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.43597 | -48.74418 | -0.30821 |
| y | 45.66245 | -42.95745 | 2.70500 |
| z | -37.75389 | 37.50989 | -0.24399 |
| μ [Debye] | 6.94779 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1607.25186001 | Eh |
| CPCM Dielectric | -0.01505775 | Eh |
| Nuclear Repulsion | 3131.35429367 | Eh |
| MP2 Energy | -1609.64467089 | Eh |
| Dispersion correction | -0.048691135 | Eh |
Report data
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