GENERAL INFO
| Title: | /3n-cymephos/3n-cymephos-08-c3-boh3/3n-cymephos-08-c3-boh3-orcasp 3n-cymephos-08-c3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4192 |
| 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 | C17 | 1.988841 |
| Pd1 | O9 | 2.184206 |
| Pd1 | O7 | 2.182083 |
| Pd1 | P31 | 2.235886 |
| O2 | H3 | 0.971939 |
| O2 | B4 | 1.452414 |
| B4 | O6 | 1.439958 |
| B4 | O5 | 1.519088 |
| B4 | O7 | 1.528639 |
| O5 | H29 | 0.974682 |
| O6 | H30 | 0.971421 |
| O7 | H8 | 0.978205 |
| O9 | H11 | 1.049978 |
| O9 | H10 | 0.975780 |
| H12 | C14 | 1.102823 |
| H13 | C15 | 1.102179 |
| C14 | C17 | 1.433306 |
| C14 | C15 | 1.388295 |
| C15 | C18 | 1.425732 |
| H16 | C19 | 1.101688 |
| C17 | C20 | 1.393088 |
| C18 | C19 | 1.425316 |
| C18 | C21 | 1.442333 |
| C19 | C22 | 1.387731 |
| C20 | C21 | 1.427591 |
| C20 | H24 | 1.100934 |
| C21 | C25 | 1.426716 |
| C22 | H23 | 1.100663 |
| C22 | C26 | 1.421870 |
| C25 | C26 | 1.387392 |
| C25 | H27 | 1.101853 |
| C26 | H28 | 1.100929 |
| P31 | C32 | 1.862964 |
| P31 | C66 | 1.853971 |
| P31 | C49 | 1.866941 |
| C32 | C33 | 1.537200 |
| C32 | H45 | 1.112567 |
| C32 | C46 | 1.539988 |
| C33 | H44 | 1.109936 |
| C33 | C34 | 1.537911 |
| C33 | H43 | 1.109735 |
| C34 | H35 | 1.110635 |
| C34 | H36 | 1.112337 |
| C34 | C37 | 1.535616 |
| C37 | H38 | 1.110483 |
| C37 | C40 | 1.534190 |
| C37 | H39 | 1.113918 |
| C40 | H42 | 1.109818 |
| C40 | H41 | 1.111464 |
| C40 | C46 | 1.533043 |
| C46 | H48 | 1.106973 |
| C46 | H47 | 1.112514 |
| C49 | C63 | 1.541031 |
| C49 | C50 | 1.543652 |
| C49 | H62 | 1.114771 |
| C50 | H60 | 1.106011 |
| C50 | H61 | 1.109907 |
| C50 | C51 | 1.533347 |
| C51 | H53 | 1.113235 |
| C51 | H52 | 1.110178 |
| C51 | C54 | 1.534688 |
| C54 | H56 | 1.113440 |
| C54 | H55 | 1.110235 |
| C54 | C57 | 1.534549 |
| C57 | H58 | 1.113515 |
| C57 | H59 | 1.110379 |
| C57 | C63 | 1.537368 |
| C63 | H64 | 1.111088 |
| C63 | H65 | 1.108076 |
| C66 | C67 | 1.412266 |
| C66 | C75 | 1.427355 |
| C67 | H74 | 1.096861 |
| C67 | C68 | 1.401331 |
| C68 | H69 | 1.100285 |
| C68 | C70 | 1.400821 |
| C70 | C72 | 1.401071 |
| C70 | H71 | 1.100430 |
| C72 | H73 | 1.100864 |
| C72 | C75 | 1.410959 |
| C75 | C76 | 1.499321 |
| C76 | C77 | 1.417976 |
| C76 | C88 | 1.414299 |
| C77 | C82 | 1.411400 |
| C77 | C78 | 1.507678 |
| C78 | H80 | 1.111333 |
| C78 | H79 | 1.105352 |
| C78 | H81 | 1.107218 |
| C82 | C84 | 1.403610 |
| C82 | H83 | 1.101498 |
| C84 | H87 | 1.100518 |
| C84 | C85 | 1.403845 |
| C85 | C88 | 1.403631 |
| C85 | H86 | 1.099273 |
| C88 | H89 | 1.099292 |
Solvation input
| CPCM Dielectric | -0.01752149Eh |
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 | -2225.90335855 | Eh |
| Nuclear Repulsion | 6430.07803963 | Eh |
| Electronic Energy | -8655.98139818 | Eh |
| One Electron Energy | -15907.10051303 | Eh |
| Two Electron Energy | 7251.11911484 | Eh |
| Potential Energy | -4364.79080135 | Eh |
| Kinetic Energy | 2138.88744280 | Eh |
| Virial Ratio | 2.04068279 | |
| MP2 Energy | -2229.49132182 | Eh |
| Dispersion correction | -0.088253071 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.13903 | 37.78992 | -1.34910 |
| y | 61.76630 | -61.17779 | 0.58852 |
| z | 94.27688 | -92.54935 | 1.72754 |
| μ [Debye] | 5.76871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2225.90335855 | Eh |
| CPCM Dielectric | -0.01752149 | Eh |
| Nuclear Repulsion | 6430.07803963 | Eh |
| MP2 Energy | -2229.49132182 | Eh |
| Dispersion correction | -0.088253071 | Eh |
Report data
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