GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-76-hc2 2j-ptbu3-76-hc2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1590 |
| 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 | C21 | 2.373169 |
| Pd1 | C2 | 1.980228 |
| Pd1 | P43 | 2.358546 |
| Pd1 | O38 | 2.187673 |
| C2 | C4 | 1.427109 |
| C2 | C3 | 1.391769 |
| C3 | C7 | 1.427701 |
| C3 | H14 | 1.101415 |
| C4 | H12 | 1.100201 |
| C4 | C5 | 1.387554 |
| C5 | C6 | 1.424515 |
| C5 | H13 | 1.101526 |
| C6 | C11 | 1.425106 |
| C6 | C7 | 1.442484 |
| C7 | C8 | 1.426434 |
| C8 | H17 | 1.101533 |
| C8 | C9 | 1.387566 |
| C9 | H18 | 1.100886 |
| C9 | C10 | 1.421965 |
| C10 | C11 | 1.387586 |
| C10 | H15 | 1.100671 |
| C11 | H16 | 1.101646 |
| O19 | H42 | 0.971241 |
| O19 | B20 | 1.440578 |
| B20 | C21 | 1.644843 |
| B20 | O38 | 1.575676 |
| B20 | O40 | 1.457596 |
| C21 | C36 | 1.437926 |
| C21 | C22 | 1.416330 |
| C22 | H35 | 1.104173 |
| C22 | C23 | 1.437971 |
| C23 | C24 | 1.419796 |
| C23 | C32 | 1.437628 |
| C24 | H31 | 1.101823 |
| C24 | C25 | 1.390942 |
| C25 | C26 | 1.417240 |
| C25 | H30 | 1.100769 |
| C26 | H27 | 1.100652 |
| C26 | C28 | 1.390477 |
| C28 | H29 | 1.101028 |
| C28 | C32 | 1.421150 |
| C32 | C33 | 1.433943 |
| C33 | C36 | 1.379093 |
| C33 | H34 | 1.101996 |
| C36 | H37 | 1.100899 |
| O38 | H39 | 0.974424 |
| O40 | H41 | 0.973063 |
| P43 | C70 | 1.954009 |
| P43 | C57 | 1.948475 |
| P43 | C44 | 1.955731 |
| C44 | C53 | 1.542685 |
| C44 | C49 | 1.541650 |
| C44 | C45 | 1.541478 |
| C45 | H47 | 1.110327 |
| C45 | H48 | 1.104867 |
| C45 | H46 | 1.104681 |
| C49 | H52 | 1.104219 |
| C49 | H51 | 1.110740 |
| C49 | H50 | 1.105434 |
| C53 | H54 | 1.101988 |
| C53 | H55 | 1.110601 |
| C53 | H56 | 1.102571 |
| C57 | C62 | 1.538915 |
| C57 | C58 | 1.544650 |
| C57 | C66 | 1.541109 |
| C58 | H60 | 1.103461 |
| C58 | H59 | 1.110819 |
| C58 | H61 | 1.109884 |
| C62 | H65 | 1.110967 |
| C62 | H64 | 1.105138 |
| C62 | H63 | 1.105192 |
| C66 | H67 | 1.110607 |
| C66 | H68 | 1.106565 |
| C66 | H69 | 1.105934 |
| C70 | C71 | 1.541451 |
| C70 | C79 | 1.541362 |
| C70 | C75 | 1.540720 |
| C71 | H74 | 1.110934 |
| C71 | H73 | 1.110344 |
| C71 | H72 | 1.105923 |
| C75 | H77 | 1.106297 |
| C75 | H76 | 1.110985 |
| C75 | H78 | 1.102719 |
| C79 | H80 | 1.110162 |
| C79 | H81 | 1.108298 |
| C79 | H82 | 1.104534 |
Solvation input
| CPCM Dielectric | -0.01761233Eh |
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 | -1960.48372710 | Eh |
| Nuclear Repulsion | 5327.84059138 | Eh |
| Electronic Energy | -7288.32431847 | Eh |
| One Electron Energy | -13342.37413315 | Eh |
| Two Electron Energy | 6054.04981468 | Eh |
| Potential Energy | -3834.86862300 | Eh |
| Kinetic Energy | 1874.38489591 | Eh |
| Virial Ratio | 2.04593445 | |
| MP2 Energy | -1963.6669933 | Eh |
| Dispersion correction | -0.082401215 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.97025 | 3.47046 | 1.50021 |
| y | -71.90592 | 69.19638 | -2.70954 |
| z | 18.89026 | -19.59818 | -0.70792 |
| μ [Debye] | 8.07531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1960.4837271 | Eh |
| CPCM Dielectric | -0.01761233 | Eh |
| Nuclear Repulsion | 5327.84059138 | Eh |
| MP2 Energy | -1963.6669933 | Eh |
| Dispersion correction | -0.082401215 | Eh |
Report data
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