GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-14-ts-t1-t2 9f-pcpr3-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/391 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H26BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.990988 |
| Pd1 | O4 | 2.095553 |
| Pd1 | C9 | 2.145429 |
| Pd1 | P28 | 2.285721 |
| O2 | H3 | 0.978300 |
| O4 | B7 | 1.502260 |
| O4 | H6 | 0.978900 |
| O5 | H27 | 0.972971 |
| O5 | B7 | 1.412338 |
| B7 | O8 | 1.407442 |
| O8 | H26 | 0.971609 |
| C9 | C11 | 1.439004 |
| C9 | C10 | 1.400534 |
| C10 | C14 | 1.424190 |
| C10 | H21 | 1.102846 |
| C11 | C12 | 1.384312 |
| C11 | H19 | 1.103333 |
| C12 | H20 | 1.102006 |
| C12 | C13 | 1.428695 |
| C13 | C18 | 1.424061 |
| C13 | C14 | 1.444552 |
| C14 | C15 | 1.426879 |
| C15 | H24 | 1.101405 |
| C15 | C16 | 1.386929 |
| C16 | C17 | 1.421485 |
| C16 | H25 | 1.100618 |
| C17 | H22 | 1.100722 |
| C17 | C18 | 1.388382 |
| C18 | H23 | 1.101410 |
| P28 | C37 | 1.820211 |
| P28 | C45 | 1.817543 |
| P28 | C29 | 1.834520 |
| C29 | H30 | 1.103539 |
| C29 | C34 | 1.519984 |
| C29 | C31 | 1.513125 |
| C31 | H32 | 1.101061 |
| C31 | C34 | 1.508151 |
| C31 | H33 | 1.100787 |
| C34 | H35 | 1.101937 |
| C34 | H36 | 1.101980 |
| C37 | H44 | 1.103989 |
| C37 | C38 | 1.523071 |
| C37 | C41 | 1.519814 |
| C38 | H40 | 1.101347 |
| C38 | H39 | 1.104170 |
| C38 | C41 | 1.500920 |
| C41 | H42 | 1.106497 |
| C41 | H43 | 1.100905 |
| C45 | C46 | 1.519785 |
| C45 | C50 | 1.518476 |
| C45 | H49 | 1.104238 |
| C46 | H48 | 1.101143 |
| C46 | H47 | 1.103125 |
| C46 | C50 | 1.502352 |
| C50 | H52 | 1.100979 |
| C50 | H51 | 1.105125 |
Solvation input
| CPCM Dielectric | -0.01493493Eh |
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 | -1530.92471327 | Eh |
| Nuclear Repulsion | 2870.31075858 | Eh |
| Electronic Energy | -4401.23547185 | Eh |
| One Electron Energy | -7861.78021084 | Eh |
| Two Electron Energy | 3460.54473899 | Eh |
| Potential Energy | -2977.67346404 | Eh |
| Kinetic Energy | 1446.74875077 | Eh |
| Virial Ratio | 2.05818285 | |
| MP2 Energy | -1533.19443595 | Eh |
| Dispersion correction | -0.045289508 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.60187 | 23.44630 | 1.84443 |
| y | 23.24017 | -23.27522 | -0.03505 |
| z | 4.90387 | -4.94786 | -0.04400 |
| μ [Debye] | 4.69035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1530.92471327 | Eh |
| CPCM Dielectric | -0.01493493 | Eh |
| Nuclear Repulsion | 2870.31075858 | Eh |
| MP2 Energy | -1533.19443595 | Eh |
| Dispersion correction | -0.045289508 | Eh |
Report data
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