GENERAL INFO
| Title: | /3k-phjohnphos/3k-phjohnphos-05-c2/3k-phjohnphos-05-c2-orcasp 3k-phjohnphos-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4414 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 1.979230 |
| Pd1 | O4 | 2.078402 |
| Pd1 | O2 | 2.252187 |
| Pd1 | P28 | 2.251339 |
| O2 | H3 | 0.982274 |
| O2 | H6 | 1.027615 |
| O4 | B7 | 1.360241 |
| O5 | B7 | 1.395547 |
| O5 | H27 | 0.973817 |
| B7 | O8 | 1.391914 |
| O8 | H26 | 0.978109 |
| C9 | C11 | 1.431096 |
| C9 | C10 | 1.393580 |
| C10 | H21 | 1.100062 |
| C10 | C14 | 1.429421 |
| C11 | C12 | 1.386863 |
| C11 | H19 | 1.099988 |
| C12 | H20 | 1.101844 |
| C12 | C13 | 1.426927 |
| C13 | C18 | 1.425417 |
| C13 | C14 | 1.442396 |
| C14 | C15 | 1.426116 |
| C15 | H24 | 1.101516 |
| C15 | C16 | 1.387377 |
| C16 | H25 | 1.100793 |
| C16 | C17 | 1.421561 |
| C17 | H22 | 1.100593 |
| C17 | C18 | 1.387749 |
| C18 | H23 | 1.101517 |
| P28 | C61 | 1.843497 |
| P28 | C29 | 1.851024 |
| P28 | C50 | 1.844663 |
| C29 | C48 | 1.408697 |
| C29 | C30 | 1.424216 |
| C30 | C31 | 1.409274 |
| C30 | C37 | 1.495190 |
| C31 | C33 | 1.402728 |
| C31 | H32 | 1.100572 |
| C33 | C35 | 1.401457 |
| C33 | H34 | 1.100485 |
| C35 | C48 | 1.402627 |
| C35 | H36 | 1.100281 |
| C37 | C46 | 1.413839 |
| C37 | C38 | 1.410730 |
| C38 | C40 | 1.404182 |
| C38 | H39 | 1.099141 |
| C40 | H41 | 1.100602 |
| C40 | C42 | 1.406042 |
| C42 | C44 | 1.405624 |
| C42 | H43 | 1.100740 |
| C44 | C46 | 1.403215 |
| C44 | H45 | 1.099730 |
| C46 | H47 | 1.100059 |
| C48 | H49 | 1.099170 |
| C50 | C59 | 1.413917 |
| C50 | C51 | 1.411054 |
| C51 | H52 | 1.099510 |
| C51 | C53 | 1.403258 |
| C53 | H54 | 1.100588 |
| C53 | C55 | 1.402821 |
| C55 | H56 | 1.100590 |
| C55 | C57 | 1.403960 |
| C57 | H58 | 1.100485 |
| C57 | C59 | 1.401400 |
| C59 | H60 | 1.097958 |
| C61 | C70 | 1.410744 |
| C61 | C62 | 1.407987 |
| C62 | C64 | 1.404428 |
| C62 | H63 | 1.100070 |
| C64 | H65 | 1.100617 |
| C64 | C66 | 1.403375 |
| C66 | C68 | 1.405523 |
| C66 | H67 | 1.100721 |
| C68 | H69 | 1.100681 |
| C68 | C70 | 1.401935 |
| C70 | H71 | 1.100744 |
Solvation input
| CPCM Dielectric | -0.01932604Eh |
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 | -2103.34590349 | Eh |
| Nuclear Repulsion | 5462.07812310 | Eh |
| Electronic Energy | -7565.42402660 | Eh |
| One Electron Energy | -13805.26278846 | Eh |
| Two Electron Energy | 6239.83876187 | Eh |
| Potential Energy | -4120.09267851 | Eh |
| Kinetic Energy | 2016.74677501 | Eh |
| Virial Ratio | 2.04294001 | |
| MP2 Energy | -2106.63215126 | Eh |
| Dispersion correction | -0.078435408 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.17438 | -27.63509 | 2.53929 |
| y | 86.01268 | -83.24615 | 2.76653 |
| z | -64.23292 | 63.68572 | -0.54720 |
| μ [Debye] | 9.64581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2103.34590349 | Eh |
| CPCM Dielectric | -0.01932604 | Eh |
| Nuclear Repulsion | 5462.0781231 | Eh |
| MP2 Energy | -2106.63215126 | Eh |
| Dispersion correction | -0.078435408 | Eh |
Report data
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