GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-90-ts-hc1-hc2/3h-ptbu3-90-ts-hc1-hc2-orcasp 3h-ptbu3-90-ts-hc1-hc2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4578 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H44BO3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P43 | 2.293491 |
| Pd1 | O38 | 2.222482 |
| Pd1 | C2 | 1.961031 |
| C2 | C3 | 1.389106 |
| C2 | C4 | 1.427526 |
| C3 | C7 | 1.427772 |
| C3 | H14 | 1.100657 |
| C4 | H12 | 1.100216 |
| C4 | C5 | 1.387728 |
| C5 | H13 | 1.102070 |
| C5 | C6 | 1.426784 |
| C6 | C7 | 1.442278 |
| C6 | C11 | 1.424386 |
| C7 | C8 | 1.425223 |
| C8 | H17 | 1.100800 |
| C8 | C9 | 1.387066 |
| C9 | H18 | 1.100792 |
| C9 | C10 | 1.420742 |
| C10 | H15 | 1.100711 |
| C10 | C11 | 1.388296 |
| C11 | H16 | 1.101627 |
| O19 | H42 | 0.975131 |
| O19 | B20 | 1.486334 |
| B20 | C21 | 1.634430 |
| B20 | O40 | 1.434840 |
| B20 | O38 | 1.572248 |
| C21 | C22 | 1.400351 |
| C21 | C36 | 1.435781 |
| C22 | H35 | 1.101190 |
| C22 | C23 | 1.421939 |
| C23 | C24 | 1.426457 |
| C23 | C32 | 1.443240 |
| C24 | C25 | 1.386042 |
| C24 | H31 | 1.100932 |
| C25 | H30 | 1.100204 |
| C25 | C26 | 1.421392 |
| C26 | C28 | 1.387769 |
| C26 | H27 | 1.100858 |
| C28 | C32 | 1.425334 |
| C28 | H29 | 1.101866 |
| C32 | C33 | 1.427280 |
| C33 | H34 | 1.102413 |
| C33 | C36 | 1.386748 |
| C36 | H37 | 1.101906 |
| O38 | H39 | 0.975305 |
| O40 | H41 | 0.970919 |
| P43 | C57 | 1.945408 |
| P43 | C70 | 1.952030 |
| P43 | C44 | 1.953820 |
| C44 | C49 | 1.539536 |
| C44 | C53 | 1.540834 |
| C44 | C45 | 1.542048 |
| C45 | H47 | 1.107807 |
| C45 | H46 | 1.103388 |
| C45 | H48 | 1.110621 |
| C49 | H51 | 1.111161 |
| C49 | H50 | 1.103399 |
| C49 | H52 | 1.105990 |
| C53 | H55 | 1.104459 |
| C53 | H54 | 1.108630 |
| C53 | H56 | 1.110454 |
| C57 | C58 | 1.541649 |
| C57 | C62 | 1.538809 |
| C57 | C66 | 1.543992 |
| C58 | H59 | 1.106488 |
| C58 | H61 | 1.110596 |
| C58 | H60 | 1.107972 |
| C62 | H64 | 1.110953 |
| C62 | H65 | 1.105568 |
| C62 | H63 | 1.105412 |
| C66 | H69 | 1.108071 |
| C66 | H67 | 1.103482 |
| C66 | H68 | 1.110824 |
| C70 | C71 | 1.542076 |
| C70 | C79 | 1.541637 |
| C70 | C75 | 1.542365 |
| C71 | H73 | 1.105375 |
| C71 | H74 | 1.104228 |
| C71 | H72 | 1.110679 |
| C75 | H78 | 1.110618 |
| C75 | H76 | 1.102111 |
| C75 | H77 | 1.102609 |
| C79 | H81 | 1.104803 |
| C79 | H80 | 1.110336 |
| C79 | H82 | 1.104534 |
Solvation input
| CPCM Dielectric | -0.01863690Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| C | 1.8500 |
| H | 1.2000 |
| O | 2.2940 |
| B | 1.9200 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1960.47723849 | Eh |
| Nuclear Repulsion | 5325.78178900 | Eh |
| Electronic Energy | -7286.25902748 | Eh |
| One Electron Energy | -13338.70984156 | Eh |
| Two Electron Energy | 6052.45081408 | Eh |
| Potential Energy | -3834.91498255 | Eh |
| Kinetic Energy | 1874.43774406 | Eh |
| Virial Ratio | 2.04590149 | |
| MP2 Energy | -1963.6579569 | Eh |
| Dispersion correction | -0.083207860 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.69792 | 23.24639 | 2.54847 |
| y | -52.21858 | 49.86795 | -2.35062 |
| z | 66.58610 | -65.20075 | 1.38535 |
| μ [Debye] | 9.48990 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.47723849 | Eh |
| CPCM Dielectric | -0.0186369 | Eh |
| Nuclear Repulsion | 5325.781789 | Eh |
| MP2 Energy | -1963.6579569 | Eh |
| Dispersion correction | -0.083207860 | Eh |
Report data
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