GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-05-c2 3l-tbumephos-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/981 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.157716 |
| Pd1 | C9 | 1.980951 |
| Pd1 | O7 | 2.215619 |
| Pd1 | P28 | 2.280398 |
| O2 | B4 | 1.552065 |
| O2 | H3 | 0.976999 |
| B4 | O6 | 1.435332 |
| B4 | O7 | 1.527363 |
| B4 | O5 | 1.441143 |
| O5 | H27 | 0.972172 |
| O6 | H26 | 0.971806 |
| O7 | H8 | 0.978891 |
| C9 | C11 | 1.432674 |
| C9 | C10 | 1.391769 |
| C10 | C14 | 1.428024 |
| C10 | H21 | 1.100064 |
| C11 | C12 | 1.388596 |
| C11 | H19 | 1.100663 |
| C12 | C13 | 1.425154 |
| C12 | H20 | 1.102110 |
| C13 | C18 | 1.425336 |
| C13 | C14 | 1.442562 |
| C14 | C15 | 1.426643 |
| C15 | H24 | 1.101759 |
| C15 | C16 | 1.387243 |
| C16 | H25 | 1.100863 |
| C16 | C17 | 1.421718 |
| C17 | C18 | 1.387514 |
| C17 | H22 | 1.100603 |
| C18 | H23 | 1.101628 |
| P28 | C42 | 1.941794 |
| P28 | C55 | 1.869387 |
| P28 | C29 | 1.929740 |
| C29 | C34 | 1.538747 |
| C29 | C30 | 1.538567 |
| C29 | C38 | 1.539028 |
| C30 | H33 | 1.104363 |
| C30 | H32 | 1.107394 |
| C30 | H31 | 1.110437 |
| C34 | H37 | 1.110518 |
| C34 | H35 | 1.108884 |
| C34 | H36 | 1.103988 |
| C38 | H41 | 1.105880 |
| C38 | H40 | 1.104341 |
| C38 | H39 | 1.110759 |
| C42 | C51 | 1.538043 |
| C42 | C43 | 1.540454 |
| C42 | C47 | 1.544243 |
| C43 | H44 | 1.110918 |
| C43 | H46 | 1.108629 |
| C43 | H45 | 1.107148 |
| C47 | H48 | 1.107310 |
| C47 | H49 | 1.109527 |
| C47 | H50 | 1.110963 |
| C51 | H53 | 1.110734 |
| C51 | H54 | 1.106266 |
| C51 | H52 | 1.106474 |
| C55 | C56 | 1.416621 |
| C55 | C64 | 1.425564 |
| C56 | H63 | 1.095355 |
| C56 | C57 | 1.398693 |
| C57 | H58 | 1.100317 |
| C57 | C59 | 1.401355 |
| C59 | H60 | 1.100477 |
| C59 | C61 | 1.396967 |
| C61 | C64 | 1.416190 |
| C61 | H62 | 1.100411 |
| C64 | C65 | 1.495197 |
| C65 | C66 | 1.425303 |
| C65 | C77 | 1.409282 |
| C66 | C71 | 1.410507 |
| C66 | C67 | 1.513869 |
| C67 | H69 | 1.107471 |
| C67 | H70 | 1.107524 |
| C67 | H68 | 1.110313 |
| C71 | H72 | 1.100126 |
| C71 | C73 | 1.400988 |
| C73 | C74 | 1.399780 |
| C73 | H76 | 1.099744 |
| C74 | H75 | 1.100097 |
| C74 | C77 | 1.402626 |
| C77 | H78 | 1.098114 |
Solvation input
| CPCM Dielectric | -0.01784487Eh |
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 | -1995.25457853 | Eh |
| Nuclear Repulsion | 5250.12719436 | Eh |
| Electronic Energy | -7245.38177289 | Eh |
| One Electron Energy | -13237.08625738 | Eh |
| Two Electron Energy | 5991.70448449 | Eh |
| Potential Energy | -3904.30860680 | Eh |
| Kinetic Energy | 1909.05402827 | Eh |
| Virial Ratio | 2.04515354 | |
| MP2 Energy | -1998.43303898 | Eh |
| Dispersion correction | -0.078717120 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.66216 | -17.39231 | 1.26985 |
| y | 63.24696 | -60.99354 | 2.25342 |
| z | 38.99260 | -38.16357 | 0.82903 |
| μ [Debye] | 6.90401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1995.25457853 | Eh |
| CPCM Dielectric | -0.01784487 | Eh |
| Nuclear Repulsion | 5250.12719436 | Eh |
| MP2 Energy | -1998.43303898 | Eh |
| Dispersion correction | -0.078717120 | Eh |
Report data
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