GENERAL INFO
| Title: | /3j-iprjohnphos/3j-iprjohnphos-18-t3-boh3/3j-iprjohnphos-18-t3-boh3-orcasp 3j-iprjohnphos-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4468 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H36BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.034204 |
| Pd1 | C12 | 2.014837 |
| Pd1 | O4 | 2.179141 |
| Pd1 | P31 | 2.415373 |
| O2 | H3 | 0.978123 |
| O4 | H6 | 0.986838 |
| O4 | H5 | 0.992534 |
| O7 | B9 | 1.378766 |
| O7 | H8 | 0.972950 |
| B9 | O10 | 1.383416 |
| B9 | O11 | 1.378857 |
| O10 | H29 | 0.990551 |
| O11 | H30 | 1.004316 |
| C12 | C14 | 1.430978 |
| C12 | C13 | 1.397502 |
| C13 | H24 | 1.105275 |
| C13 | C17 | 1.431201 |
| C14 | C15 | 1.387844 |
| C14 | H22 | 1.100885 |
| C15 | H23 | 1.102266 |
| C15 | C16 | 1.426275 |
| C16 | C21 | 1.425444 |
| C16 | C17 | 1.442066 |
| C17 | C18 | 1.425698 |
| C18 | H27 | 1.101736 |
| C18 | C19 | 1.387643 |
| C19 | C20 | 1.421268 |
| C19 | H28 | 1.100795 |
| C20 | H25 | 1.100563 |
| C20 | C21 | 1.387532 |
| C21 | H26 | 1.101490 |
| P31 | C53 | 1.891889 |
| P31 | C63 | 1.883170 |
| P31 | C32 | 1.862122 |
| C32 | C51 | 1.413788 |
| C32 | C33 | 1.422071 |
| C33 | C45 | 1.415812 |
| C33 | C34 | 1.489295 |
| C34 | C35 | 1.417293 |
| C34 | C43 | 1.412456 |
| C35 | C37 | 1.407894 |
| C35 | H36 | 1.101603 |
| C37 | C39 | 1.404570 |
| C37 | H38 | 1.100883 |
| C39 | C41 | 1.403106 |
| C39 | H40 | 1.100102 |
| C41 | H42 | 1.099464 |
| C41 | C43 | 1.404237 |
| C43 | H44 | 1.098420 |
| C45 | C47 | 1.398336 |
| C45 | H46 | 1.100519 |
| C47 | C49 | 1.403012 |
| C47 | H48 | 1.100448 |
| C49 | C51 | 1.399386 |
| C49 | H50 | 1.100415 |
| C51 | H52 | 1.101027 |
| C53 | H54 | 1.113435 |
| C53 | C55 | 1.536542 |
| C53 | C59 | 1.534582 |
| C55 | H58 | 1.110145 |
| C55 | H56 | 1.105296 |
| C55 | H57 | 1.110058 |
| C59 | H61 | 1.109142 |
| C59 | H60 | 1.109965 |
| C59 | H62 | 1.106487 |
| C63 | C69 | 1.533373 |
| C63 | C65 | 1.533049 |
| C63 | H64 | 1.112861 |
| C65 | H68 | 1.108351 |
| C65 | H67 | 1.109251 |
| C65 | H66 | 1.105307 |
| C69 | H70 | 1.107313 |
| C69 | H72 | 1.108005 |
| C69 | H71 | 1.109692 |
Solvation input
| CPCM Dielectric | -0.01753824Eh |
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 | -1953.98998693 | Eh |
| Nuclear Repulsion | 4662.52009187 | Eh |
| Electronic Energy | -6616.51007879 | Eh |
| One Electron Energy | -12010.07585428 | Eh |
| Two Electron Energy | 5393.56577549 | Eh |
| Potential Energy | -3822.12336668 | Eh |
| Kinetic Energy | 1868.13337976 | Eh |
| Virial Ratio | 2.04595850 | |
| MP2 Energy | -1957.03109074 | Eh |
| Dispersion correction | -0.068245399 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.95223 | -29.75033 | 2.20190 |
| y | 16.30651 | -14.78673 | 1.51978 |
| z | -16.55460 | 19.04250 | 2.48790 |
| μ [Debye] | 9.28635 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.98998693 | Eh |
| CPCM Dielectric | -0.01753824 | Eh |
| Nuclear Repulsion | 4662.52009187 | Eh |
| MP2 Energy | -1957.03109074 | Eh |
| Dispersion correction | -0.068245399 | Eh |
Report data
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