GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6ome08-c3-boh3/3t-tbujohnphos-6ome08-c3-boh3-orcasp 3t_tbujohnphos_6ome08_c3_boh3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5290 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H42BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O9 | 2.194800 |
| Pd1 | C17 | 1.982717 |
| Pd1 | O7 | 2.191788 |
| Pd1 | P30 | 2.289857 |
| O2 | B4 | 1.505057 |
| O2 | H3 | 0.974432 |
| B4 | O6 | 1.467568 |
| B4 | O7 | 1.535949 |
| B4 | O5 | 1.436236 |
| O5 | H28 | 0.971137 |
| O6 | H29 | 0.971760 |
| O7 | H8 | 0.979765 |
| O9 | H11 | 1.025434 |
| O9 | H10 | 0.989742 |
| H12 | C14 | 1.100711 |
| H13 | C15 | 1.101799 |
| C14 | C15 | 1.387510 |
| C14 | C17 | 1.432079 |
| C15 | C18 | 1.427555 |
| H16 | C19 | 1.100118 |
| C17 | C20 | 1.389235 |
| C18 | C19 | 1.418592 |
| C18 | C21 | 1.443324 |
| C19 | C22 | 1.395150 |
| C20 | C21 | 1.428672 |
| C20 | H23 | 1.100793 |
| C21 | C24 | 1.422484 |
| C22 | C25 | 1.426428 |
| C22 | O78 | 1.365874 |
| C24 | H26 | 1.101728 |
| C24 | C25 | 1.388785 |
| C25 | H27 | 1.098278 |
| P30 | C31 | 1.868161 |
| P30 | C52 | 1.948962 |
| P30 | C65 | 1.933873 |
| C31 | C50 | 1.415704 |
| C31 | C32 | 1.428833 |
| C32 | C39 | 1.490539 |
| C32 | C33 | 1.418188 |
| C33 | C35 | 1.396796 |
| C33 | H34 | 1.100114 |
| C35 | C37 | 1.400741 |
| C35 | H36 | 1.100448 |
| C37 | H38 | 1.100255 |
| C37 | C50 | 1.398809 |
| C39 | C48 | 1.412250 |
| C39 | C40 | 1.416828 |
| C40 | H47 | 1.101399 |
| C40 | C41 | 1.402824 |
| C41 | C42 | 1.403188 |
| C41 | H46 | 1.099495 |
| C42 | H43 | 1.099890 |
| C42 | C44 | 1.400866 |
| C44 | H45 | 1.099850 |
| C44 | C48 | 1.406000 |
| C48 | H49 | 1.096049 |
| C50 | H51 | 1.095642 |
| C52 | C57 | 1.540610 |
| C52 | C53 | 1.543092 |
| C52 | C61 | 1.538434 |
| C53 | H55 | 1.111158 |
| C53 | H54 | 1.109467 |
| C53 | H56 | 1.107600 |
| C57 | H58 | 1.106607 |
| C57 | H59 | 1.106751 |
| C57 | H60 | 1.110795 |
| C61 | H63 | 1.106675 |
| C61 | H64 | 1.110672 |
| C61 | H62 | 1.106037 |
| C65 | C66 | 1.538745 |
| C65 | C74 | 1.538537 |
| C65 | C70 | 1.539335 |
| C66 | H67 | 1.104167 |
| C66 | H69 | 1.110446 |
| C66 | H68 | 1.106963 |
| C70 | H73 | 1.106034 |
| C70 | H71 | 1.103674 |
| C70 | H72 | 1.110707 |
| C74 | H77 | 1.110434 |
| C74 | H76 | 1.108886 |
| C74 | H75 | 1.103748 |
| O78 | C79 | 1.412316 |
| C79 | H80 | 1.106220 |
| C79 | H82 | 1.114022 |
| C79 | H81 | 1.113923 |
Solvation input
| CPCM Dielectric | -0.01961704Eh |
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 | -2146.55771593 | Eh |
| Nuclear Repulsion | 5685.18218814 | Eh |
| Electronic Energy | -7831.73990407 | Eh |
| One Electron Energy | -14315.18897176 | Eh |
| Two Electron Energy | 6483.44906770 | Eh |
| Potential Energy | -4206.56631215 | Eh |
| Kinetic Energy | 2060.00859622 | Eh |
| Virial Ratio | 2.04201396 | |
| MP2 Energy | -2149.96235288 | Eh |
| Dispersion correction | -0.081074118 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.04628 | -18.20099 | -1.15471 |
| y | 76.26095 | -74.05461 | 2.20633 |
| z | 21.24002 | -19.86789 | 1.37213 |
| μ [Debye] | 7.22694 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2146.55771593 | Eh |
| CPCM Dielectric | -0.01961704 | Eh |
| Nuclear Repulsion | 5685.18218814 | Eh |
| MP2 Energy | -2149.96235288 | Eh |
| Dispersion correction | -0.081074118 | Eh |
Report data
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