GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-17-ts-t2-t3 9f-pcpr3-17-ts-t2-t3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/385 |
| 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 | C12 | 2.018651 |
| Pd1 | P31 | 2.414412 |
| Pd1 | O2 | 2.000758 |
| O2 | H3 | 0.977841 |
| O4 | H6 | 0.976107 |
| O4 | H5 | 0.984866 |
| O7 | H8 | 0.974065 |
| O7 | B9 | 1.391821 |
| B9 | O10 | 1.371840 |
| B9 | O11 | 1.365354 |
| O10 | H29 | 0.973834 |
| O11 | H30 | 0.993896 |
| C12 | C14 | 1.433446 |
| C12 | C13 | 1.397052 |
| C13 | C17 | 1.429795 |
| C13 | H24 | 1.101354 |
| C14 | C15 | 1.387889 |
| C14 | H22 | 1.101795 |
| C15 | H23 | 1.102309 |
| C15 | C16 | 1.425638 |
| C16 | C21 | 1.425512 |
| C16 | C17 | 1.442105 |
| C17 | C18 | 1.426218 |
| C18 | C19 | 1.387277 |
| C18 | H27 | 1.101602 |
| C19 | H28 | 1.100786 |
| C19 | C20 | 1.421645 |
| C20 | H25 | 1.100610 |
| C20 | C21 | 1.387388 |
| C21 | H26 | 1.101536 |
| P31 | C32 | 1.826242 |
| P31 | C48 | 1.830901 |
| P31 | C40 | 1.834371 |
| C32 | C34 | 1.518222 |
| C32 | C37 | 1.516776 |
| C32 | H33 | 1.104795 |
| C34 | H35 | 1.101321 |
| C34 | H36 | 1.101679 |
| C34 | C37 | 1.504077 |
| C37 | H38 | 1.101224 |
| C37 | H39 | 1.104286 |
| C40 | H47 | 1.105029 |
| C40 | C41 | 1.514171 |
| C40 | C44 | 1.515670 |
| C41 | H43 | 1.100936 |
| C41 | C44 | 1.507414 |
| C41 | H42 | 1.099377 |
| C44 | H45 | 1.102061 |
| C44 | H46 | 1.101209 |
| C48 | C49 | 1.516439 |
| C48 | H52 | 1.104721 |
| C48 | C53 | 1.517714 |
| C49 | H51 | 1.101150 |
| C49 | C53 | 1.503876 |
| C49 | H50 | 1.104918 |
| C53 | H54 | 1.103522 |
| C53 | H55 | 1.101170 |
Solvation input
| CPCM Dielectric | -0.01442687Eh |
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 | -1607.19359245 | Eh |
| Nuclear Repulsion | 3076.97276734 | Eh |
| Electronic Energy | -4684.16635979 | Eh |
| One Electron Energy | -8379.45974174 | Eh |
| Two Electron Energy | 3695.29338195 | Eh |
| Potential Energy | -3130.15694238 | Eh |
| Kinetic Energy | 1522.96334993 | Eh |
| Virial Ratio | 2.05530681 | |
| MP2 Energy | -1609.58089998 | Eh |
| Dispersion correction | -0.047217217 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.30814 | 16.55874 | 1.25060 |
| y | 5.77965 | -4.66152 | 1.11813 |
| z | 19.03636 | -18.26396 | 0.77240 |
| μ [Debye] | 4.69429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1607.19359245 | Eh |
| CPCM Dielectric | -0.01442687 | Eh |
| Nuclear Repulsion | 3076.97276734 | Eh |
| MP2 Energy | -1609.58089998 | Eh |
| Dispersion correction | -0.047217217 | Eh |
Report data
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