GENERAL INFO
| Title: | /3l-phdavephos/3l-phdavephos-05-c2/3l-phdavephos-05-c2-orcasp 3l-phdavephos-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4360 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H35BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P28 | 2.236823 |
| Pd1 | O7 | 2.198268 |
| Pd1 | O2 | 2.158822 |
| Pd1 | C9 | 1.986989 |
| O2 | B4 | 1.559479 |
| O2 | H3 | 0.975527 |
| B4 | O5 | 1.420944 |
| B4 | O7 | 1.540301 |
| B4 | O6 | 1.442676 |
| O5 | H27 | 0.971916 |
| O6 | H26 | 0.972343 |
| O7 | H8 | 0.975549 |
| C9 | C11 | 1.428892 |
| C9 | C10 | 1.395712 |
| C10 | H21 | 1.101632 |
| C10 | C14 | 1.428014 |
| C11 | C12 | 1.388016 |
| C11 | H19 | 1.099085 |
| C12 | C13 | 1.424776 |
| C12 | H20 | 1.102089 |
| C13 | C18 | 1.425641 |
| C13 | C14 | 1.442989 |
| C14 | C15 | 1.427102 |
| C15 | H24 | 1.101632 |
| C15 | C16 | 1.387058 |
| C16 | H25 | 1.100866 |
| C16 | C17 | 1.422027 |
| C17 | C18 | 1.387338 |
| C17 | H22 | 1.100638 |
| C18 | H23 | 1.101631 |
| P28 | C29 | 1.861014 |
| P28 | C40 | 1.831328 |
| P28 | C51 | 1.864922 |
| C29 | C38 | 1.415306 |
| C29 | C30 | 1.408216 |
| C30 | C32 | 1.404047 |
| C30 | H31 | 1.099066 |
| C32 | C34 | 1.402914 |
| C32 | H33 | 1.100725 |
| C34 | H35 | 1.100712 |
| C34 | C36 | 1.404217 |
| C36 | H37 | 1.100520 |
| C36 | C38 | 1.402375 |
| C38 | H39 | 1.105331 |
| C40 | C41 | 1.408228 |
| C40 | C49 | 1.411111 |
| C41 | C43 | 1.402978 |
| C41 | H42 | 1.098034 |
| C43 | H44 | 1.100416 |
| C43 | C45 | 1.402427 |
| C45 | C47 | 1.404038 |
| C45 | H46 | 1.100644 |
| C47 | C49 | 1.401451 |
| C47 | H48 | 1.100145 |
| C49 | H50 | 1.099651 |
| C51 | C52 | 1.415554 |
| C51 | C60 | 1.428681 |
| C52 | C53 | 1.399565 |
| C52 | H59 | 1.099059 |
| C53 | C55 | 1.401609 |
| C53 | H54 | 1.100154 |
| C55 | C57 | 1.397519 |
| C55 | H56 | 1.100377 |
| C57 | H58 | 1.100444 |
| C57 | C60 | 1.417862 |
| C60 | C61 | 1.490647 |
| C61 | C62 | 1.409694 |
| C61 | C70 | 1.428671 |
| C62 | C64 | 1.400655 |
| C62 | H63 | 1.101168 |
| C64 | C66 | 1.401882 |
| C64 | H65 | 1.099748 |
| C66 | C68 | 1.400275 |
| C66 | H67 | 1.100840 |
| C68 | H69 | 1.097436 |
| C68 | C70 | 1.415392 |
| C70 | N71 | 1.404930 |
| N71 | C76 | 1.451128 |
| N71 | C72 | 1.465018 |
| C72 | H73 | 1.102563 |
| C72 | H75 | 1.116936 |
| C72 | H74 | 1.107590 |
| C76 | H78 | 1.118999 |
| C76 | H79 | 1.105788 |
| C76 | H77 | 1.107596 |
Solvation input
| CPCM Dielectric | -0.01987210Eh |
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 | -2236.87972354 | Eh |
| Nuclear Repulsion | 6179.73009125 | Eh |
| Electronic Energy | -8416.60981479 | Eh |
| One Electron Energy | -15419.27187685 | Eh |
| Two Electron Energy | 7002.66206206 | Eh |
| Potential Energy | -4386.56594783 | Eh |
| Kinetic Energy | 2149.68622429 | Eh |
| Virial Ratio | 2.04056104 | |
| MP2 Energy | -2240.42514249 | Eh |
| Dispersion correction | -0.084877555 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -106.81600 | 104.15794 | -2.65807 |
| y | -48.75302 | 47.99086 | -0.76216 |
| z | 1.95189 | -1.27706 | 0.67482 |
| μ [Debye] | 7.23479 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2236.87972354 | Eh |
| CPCM Dielectric | -0.0198721 | Eh |
| Nuclear Repulsion | 6179.73009125 | Eh |
| MP2 Energy | -2240.42514249 | Eh |
| Dispersion correction | -0.084877555 | Eh |
Report data
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