GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn07-ts-c2-c3/3h-ptbu3-6cn07-ts-c2-c3-orcasp 3h_ptbu3_6cn07_ts_c2_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5664 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H39BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.950785 |
| Pd1 | O7 | 2.207042 |
| Pd1 | P30 | 2.293571 |
| O2 | H3 | 0.974095 |
| O2 | B4 | 1.490502 |
| B4 | O5 | 1.428394 |
| B4 | O6 | 1.480196 |
| B4 | O7 | 1.543533 |
| O5 | H28 | 0.971562 |
| O6 | H29 | 0.973669 |
| O7 | H8 | 0.975145 |
| O9 | H10 | 0.977097 |
| O9 | H11 | 1.009194 |
| H12 | C14 | 1.099807 |
| H13 | C15 | 1.101652 |
| C14 | C15 | 1.386175 |
| C14 | C17 | 1.431155 |
| C15 | C18 | 1.427635 |
| H16 | C19 | 1.100163 |
| C17 | C20 | 1.393761 |
| C18 | C21 | 1.443674 |
| C18 | C19 | 1.419045 |
| C19 | C22 | 1.399027 |
| C20 | C21 | 1.425378 |
| C20 | H23 | 1.101494 |
| C21 | C24 | 1.427860 |
| C22 | C70 | 1.433033 |
| C22 | C25 | 1.432609 |
| C24 | H26 | 1.101075 |
| C24 | C25 | 1.382488 |
| C25 | H27 | 1.099190 |
| P30 | C57 | 1.954680 |
| P30 | C44 | 1.946609 |
| P30 | C31 | 1.951774 |
| C31 | C32 | 1.543325 |
| C31 | C36 | 1.542136 |
| C31 | C40 | 1.542462 |
| C32 | H33 | 1.100774 |
| C32 | H34 | 1.110647 |
| C32 | H35 | 1.101711 |
| C36 | H37 | 1.110456 |
| C36 | H39 | 1.104323 |
| C36 | H38 | 1.105478 |
| C40 | H42 | 1.103126 |
| C40 | H41 | 1.105935 |
| C40 | H43 | 1.110726 |
| C44 | C53 | 1.539345 |
| C44 | C45 | 1.540630 |
| C44 | C49 | 1.543060 |
| C45 | H46 | 1.108637 |
| C45 | H48 | 1.110425 |
| C45 | H47 | 1.105104 |
| C49 | H52 | 1.108828 |
| C49 | H50 | 1.110585 |
| C49 | H51 | 1.102874 |
| C53 | H55 | 1.105553 |
| C53 | H56 | 1.111134 |
| C53 | H54 | 1.103608 |
| C57 | C66 | 1.539329 |
| C57 | C62 | 1.541871 |
| C57 | C58 | 1.544907 |
| C58 | H60 | 1.110562 |
| C58 | H61 | 1.108630 |
| C58 | H59 | 1.104272 |
| C62 | H64 | 1.105998 |
| C62 | H65 | 1.110770 |
| C62 | H63 | 1.106275 |
| C66 | H67 | 1.104726 |
| C66 | H68 | 1.106100 |
| C66 | H69 | 1.110847 |
| C70 | N71 | 1.174901 |
Solvation input
| CPCM Dielectric | -0.01880565Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1820.36992324 | Eh |
| Nuclear Repulsion | 4166.43327266 | Eh |
| Electronic Energy | -5986.80319590 | Eh |
| One Electron Energy | -10838.69875013 | Eh |
| Two Electron Energy | 4851.89555423 | Eh |
| Potential Energy | -3555.56730506 | Eh |
| Kinetic Energy | 1735.19738182 | Eh |
| Virial Ratio | 2.04908522 | |
| MP2 Energy | -1823.21391894 | Eh |
| Dispersion correction | -0.065259072 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.63553 | -17.46057 | -3.82504 |
| y | 84.74696 | -82.47407 | 2.27289 |
| z | 28.90490 | -28.94443 | -0.03953 |
| μ [Debye] | 11.30986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1820.36992324 | Eh |
| CPCM Dielectric | -0.01880565 | Eh |
| Nuclear Repulsion | 4166.43327266 | Eh |
| MP2 Energy | -1823.21391894 | Eh |
| Dispersion correction | -0.065259072 | Eh |
Report data
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