GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-12-ts-rxt-t1 9f-pcpr3-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/395 |
| 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 | O4 | 2.109570 |
| Pd1 | O2 | 1.987232 |
| Pd1 | P28 | 2.236092 |
| O2 | H3 | 0.980852 |
| O4 | H6 | 0.978753 |
| O4 | B7 | 1.588560 |
| O5 | H26 | 0.973598 |
| O5 | B7 | 1.423221 |
| B7 | O8 | 1.485871 |
| B7 | C9 | 1.631263 |
| O8 | H27 | 0.973780 |
| C9 | C11 | 1.434806 |
| C9 | C10 | 1.399932 |
| C10 | C14 | 1.429328 |
| C10 | H21 | 1.103022 |
| C11 | C12 | 1.384539 |
| C11 | H19 | 1.101016 |
| C12 | C13 | 1.429670 |
| C12 | H20 | 1.102162 |
| C13 | C18 | 1.423321 |
| C13 | C14 | 1.441785 |
| C14 | C15 | 1.425589 |
| C15 | H24 | 1.101934 |
| C15 | C16 | 1.389618 |
| C16 | H25 | 1.100595 |
| C16 | C17 | 1.419519 |
| C17 | C18 | 1.389361 |
| C17 | H22 | 1.100611 |
| C18 | H23 | 1.101515 |
| P28 | C45 | 1.823992 |
| P28 | C29 | 1.823416 |
| P28 | C37 | 1.828475 |
| C29 | H30 | 1.105039 |
| C29 | C31 | 1.518773 |
| C29 | C34 | 1.514995 |
| C31 | H33 | 1.102681 |
| C31 | H32 | 1.101161 |
| C31 | C34 | 1.503282 |
| C34 | H35 | 1.101221 |
| C34 | H36 | 1.101326 |
| C37 | C41 | 1.513664 |
| C37 | C38 | 1.513289 |
| C37 | H44 | 1.105578 |
| C38 | H39 | 1.101766 |
| C38 | H40 | 1.100861 |
| C38 | C41 | 1.506547 |
| C41 | H42 | 1.100384 |
| C41 | H43 | 1.100843 |
| C45 | H49 | 1.104654 |
| C45 | C46 | 1.513833 |
| C45 | C50 | 1.517604 |
| C46 | H48 | 1.100801 |
| C46 | C50 | 1.502507 |
| C46 | H47 | 1.100409 |
| C50 | H52 | 1.101017 |
| C50 | H51 | 1.102613 |
Solvation input
| CPCM Dielectric | -0.01594978Eh |
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 | -1530.92462981 | Eh |
| Nuclear Repulsion | 2968.40620224 | Eh |
| Electronic Energy | -4499.33083204 | Eh |
| One Electron Energy | -8057.69428342 | Eh |
| Two Electron Energy | 3558.36345138 | Eh |
| Potential Energy | -2977.77443967 | Eh |
| Kinetic Energy | 1446.84980986 | Eh |
| Virial Ratio | 2.05810888 | |
| MP2 Energy | -1533.19330168 | Eh |
| Dispersion correction | -0.047686505 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.31606 | -35.91531 | -1.59926 |
| y | 34.53239 | -32.63807 | 1.89432 |
| z | -45.72555 | 44.69349 | -1.03206 |
| μ [Debye] | 6.82567 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1530.92462981 | Eh |
| CPCM Dielectric | -0.01594978 | Eh |
| Nuclear Repulsion | 2968.40620224 | Eh |
| MP2 Energy | -1533.19330168 | Eh |
| Dispersion correction | -0.047686505 | Eh |
Report data
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