GENERAL INFO
| Title: | /3n-cymephos/3n-cymephos-24-t5/3n-cymephos-24-t5-orcasp 3n-cymephos-24-t5-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4160 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H46BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 1.995836 |
| Pd1 | C10 | 2.045877 |
| Pd1 | O2 | 2.174217 |
| Pd1 | P31 | 2.412290 |
| O2 | B4 | 1.475479 |
| O2 | H3 | 0.983708 |
| B4 | O6 | 1.407520 |
| B4 | O7 | 1.742796 |
| B4 | O5 | 1.413305 |
| O5 | H30 | 0.973130 |
| O6 | H29 | 0.972107 |
| O7 | H8 | 1.011619 |
| O7 | H9 | 0.980187 |
| C10 | C11 | 1.398213 |
| C10 | C12 | 1.436166 |
| C11 | H22 | 1.100011 |
| C11 | C15 | 1.426811 |
| C12 | C13 | 1.388733 |
| C12 | H20 | 1.101593 |
| C13 | H21 | 1.102326 |
| C13 | C14 | 1.425440 |
| C14 | C19 | 1.425787 |
| C14 | C15 | 1.443030 |
| C15 | C16 | 1.427315 |
| C16 | H25 | 1.101658 |
| C16 | C17 | 1.386882 |
| C17 | C18 | 1.422467 |
| C17 | H26 | 1.100814 |
| C18 | C19 | 1.387502 |
| C18 | H23 | 1.100685 |
| C19 | H24 | 1.101588 |
| O27 | H28 | 0.977467 |
| P31 | C49 | 1.884331 |
| P31 | C66 | 1.858698 |
| P31 | C32 | 1.891161 |
| C32 | H45 | 1.115500 |
| C32 | C33 | 1.538811 |
| C32 | C46 | 1.541237 |
| C33 | H44 | 1.112290 |
| C33 | H43 | 1.106956 |
| C33 | C34 | 1.537264 |
| C34 | H36 | 1.113318 |
| C34 | C37 | 1.533660 |
| C34 | H35 | 1.110862 |
| C37 | H39 | 1.112026 |
| C37 | C40 | 1.532314 |
| C37 | H38 | 1.110119 |
| C40 | H41 | 1.113828 |
| C40 | H42 | 1.110232 |
| C40 | C46 | 1.534682 |
| C46 | H47 | 1.110051 |
| C46 | H48 | 1.108178 |
| C49 | C50 | 1.543635 |
| C49 | H62 | 1.116255 |
| C49 | C63 | 1.543600 |
| C50 | H60 | 1.108033 |
| C50 | H61 | 1.110084 |
| C50 | C51 | 1.534462 |
| C51 | C54 | 1.532776 |
| C51 | H53 | 1.114687 |
| C51 | H52 | 1.110559 |
| C54 | H56 | 1.112390 |
| C54 | C57 | 1.532426 |
| C54 | H55 | 1.110684 |
| C57 | C63 | 1.535282 |
| C57 | H59 | 1.110542 |
| C57 | H58 | 1.114474 |
| C63 | H65 | 1.107836 |
| C63 | H64 | 1.110428 |
| C66 | C75 | 1.417172 |
| C66 | C67 | 1.413773 |
| C67 | C68 | 1.399497 |
| C67 | H74 | 1.100564 |
| C68 | C70 | 1.403155 |
| C68 | H69 | 1.100532 |
| C70 | H71 | 1.100579 |
| C70 | C72 | 1.399555 |
| C72 | C75 | 1.414084 |
| C72 | H73 | 1.100646 |
| C75 | C76 | 1.496975 |
| C76 | C77 | 1.420930 |
| C76 | C88 | 1.411634 |
| C77 | C82 | 1.411168 |
| C77 | C78 | 1.502773 |
| C78 | H81 | 1.107007 |
| C78 | H79 | 1.116985 |
| C78 | H80 | 1.107283 |
| C82 | H83 | 1.101017 |
| C82 | C84 | 1.400261 |
| C84 | C85 | 1.405091 |
| C84 | H87 | 1.100420 |
| C85 | C88 | 1.404589 |
| C85 | H86 | 1.100072 |
| C88 | H89 | 1.100563 |
Solvation input
| CPCM Dielectric | -0.01536314Eh |
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 | -2225.84499875 | Eh |
| Nuclear Repulsion | 6305.05205231 | Eh |
| Electronic Energy | -8530.89705105 | Eh |
| One Electron Energy | -15656.92733769 | Eh |
| Two Electron Energy | 7126.03028664 | Eh |
| Potential Energy | -4364.62861717 | Eh |
| Kinetic Energy | 2138.78361842 | Eh |
| Virial Ratio | 2.04070603 | |
| MP2 Energy | -2229.42826826 | Eh |
| Dispersion correction | -0.085326294 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.39830 | -51.24831 | 1.14999 |
| y | 14.74227 | -14.71461 | 0.02766 |
| z | -19.90696 | 18.97142 | -0.93554 |
| μ [Debye] | 3.76878 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2225.84499875 | Eh |
| CPCM Dielectric | -0.01536314 | Eh |
| Nuclear Repulsion | 6305.05205231 | Eh |
| MP2 Energy | -2229.42826826 | Eh |
| Dispersion correction | -0.085326294 | Eh |
Report data
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