GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn07-ts-c2-c3/3t-tbujohnphos-6cn07-ts-c2-c3-orcasp 3t_tbujohnphos_6cn07_ts_c2_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5366 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H39BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C17 | 1.969701 |
| Pd1 | O7 | 2.181510 |
| Pd1 | P30 | 2.277500 |
| O2 | H3 | 0.974186 |
| O2 | B4 | 1.474562 |
| B4 | O7 | 1.550375 |
| B4 | O6 | 1.475983 |
| B4 | O5 | 1.444246 |
| O5 | H28 | 0.972182 |
| O6 | H29 | 0.973512 |
| O7 | H8 | 0.974928 |
| O9 | H10 | 0.978182 |
| O9 | H11 | 1.023305 |
| H12 | C14 | 1.098683 |
| H13 | C15 | 1.101691 |
| C14 | C15 | 1.386640 |
| C14 | C17 | 1.430711 |
| C15 | C18 | 1.426854 |
| H16 | C19 | 1.100200 |
| C17 | C20 | 1.393578 |
| C18 | C19 | 1.419097 |
| C18 | C21 | 1.442735 |
| C19 | C22 | 1.399140 |
| C20 | H23 | 1.099544 |
| C20 | C21 | 1.425632 |
| C21 | C24 | 1.427507 |
| C22 | C25 | 1.432711 |
| C22 | C78 | 1.433041 |
| C24 | H26 | 1.101262 |
| C24 | C25 | 1.382625 |
| C25 | H27 | 1.099180 |
| P30 | C52 | 1.964963 |
| P30 | C31 | 1.871135 |
| P30 | C65 | 1.937262 |
| C31 | C50 | 1.416444 |
| C31 | C32 | 1.429621 |
| C32 | C33 | 1.419269 |
| C32 | C39 | 1.496102 |
| C33 | H34 | 1.099924 |
| C33 | C35 | 1.396565 |
| C35 | H36 | 1.100305 |
| C35 | C37 | 1.400350 |
| C37 | C50 | 1.398207 |
| C37 | H38 | 1.100243 |
| C39 | C40 | 1.412536 |
| C39 | C48 | 1.410842 |
| C40 | C41 | 1.402951 |
| C40 | H47 | 1.099593 |
| C41 | H46 | 1.099600 |
| C41 | C42 | 1.403457 |
| C42 | C44 | 1.404336 |
| C42 | H43 | 1.100227 |
| C44 | H45 | 1.100754 |
| C44 | C48 | 1.401687 |
| C48 | H49 | 1.094236 |
| C50 | H51 | 1.094848 |
| C52 | C57 | 1.539892 |
| C52 | C61 | 1.539983 |
| C52 | C53 | 1.544166 |
| C53 | H56 | 1.106298 |
| C53 | H54 | 1.108399 |
| C53 | H55 | 1.110635 |
| C57 | H60 | 1.106712 |
| C57 | H59 | 1.110722 |
| C57 | H58 | 1.106884 |
| C61 | H64 | 1.105388 |
| C61 | H63 | 1.110627 |
| C61 | H62 | 1.105982 |
| C65 | C74 | 1.536968 |
| C65 | C66 | 1.538553 |
| C65 | C70 | 1.539572 |
| C66 | H67 | 1.110368 |
| C66 | H68 | 1.104668 |
| C66 | H69 | 1.105909 |
| C70 | H72 | 1.106397 |
| C70 | H73 | 1.103487 |
| C70 | H71 | 1.110732 |
| C74 | H76 | 1.104940 |
| C74 | H75 | 1.110339 |
| C74 | H77 | 1.107741 |
| C78 | N79 | 1.174896 |
Solvation input
| CPCM Dielectric | -0.02179328Eh |
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 | -2124.32925137 | Eh |
| Nuclear Repulsion | 5583.29473000 | Eh |
| Electronic Energy | -7707.62398136 | Eh |
| One Electron Energy | -14076.65756317 | Eh |
| Two Electron Energy | 6369.03358181 | Eh |
| Potential Energy | -4162.16721171 | Eh |
| Kinetic Energy | 2037.83796035 | Eh |
| Virial Ratio | 2.04244267 | |
| MP2 Energy | -2127.69461104 | Eh |
| Dispersion correction | -0.080095862 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.49883 | 6.21178 | -4.28705 |
| y | 60.67081 | -58.65583 | 2.01497 |
| z | 56.16837 | -55.75131 | 0.41705 |
| μ [Debye] | 12.08700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2124.32925137 | Eh |
| CPCM Dielectric | -0.02179328 | Eh |
| Nuclear Repulsion | 5583.29473 | Eh |
| MP2 Energy | -2127.69461104 | Eh |
| Dispersion correction | -0.080095862 | Eh |
Report data
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