GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome07-ts-c2-c3/3m-cyjohnphos-6ome07-ts-c2-c3-orcasp 3m_cyjohnphos_6ome07_ts_c2_c3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5440 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H46BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.196614 |
| Pd1 | P30 | 2.228232 |
| Pd1 | C17 | 1.982008 |
| O2 | H3 | 0.972654 |
| O2 | B4 | 1.498748 |
| B4 | O6 | 1.466077 |
| B4 | O7 | 1.534365 |
| B4 | O5 | 1.446987 |
| O5 | H28 | 0.972210 |
| O6 | H29 | 0.973885 |
| O7 | H8 | 0.976588 |
| O9 | H10 | 1.010825 |
| O9 | H11 | 0.977589 |
| H12 | C14 | 1.099890 |
| H13 | C15 | 1.102268 |
| C14 | C15 | 1.390123 |
| C14 | C17 | 1.428445 |
| C15 | C18 | 1.425818 |
| H16 | C19 | 1.098696 |
| C17 | C20 | 1.393387 |
| C18 | C19 | 1.427088 |
| C18 | C21 | 1.440438 |
| C19 | C22 | 1.393413 |
| C20 | H23 | 1.101594 |
| C20 | C21 | 1.424797 |
| C21 | C24 | 1.428307 |
| C22 | O86 | 1.363831 |
| C22 | C25 | 1.428645 |
| C24 | C25 | 1.381527 |
| C24 | H26 | 1.101245 |
| C25 | H27 | 1.099803 |
| P30 | C52 | 1.872887 |
| P30 | C31 | 1.854654 |
| P30 | C69 | 1.869363 |
| C31 | C32 | 1.426388 |
| C31 | C50 | 1.412837 |
| C32 | C39 | 1.493203 |
| C32 | C33 | 1.412450 |
| C33 | H34 | 1.100706 |
| C33 | C35 | 1.400337 |
| C35 | C37 | 1.400662 |
| C35 | H36 | 1.100373 |
| C37 | C50 | 1.400457 |
| C37 | H38 | 1.099920 |
| C39 | C40 | 1.411936 |
| C39 | C48 | 1.411275 |
| C40 | C41 | 1.405292 |
| C40 | H47 | 1.101653 |
| C41 | H46 | 1.103203 |
| C41 | C42 | 1.405815 |
| C42 | C44 | 1.403432 |
| C42 | H43 | 1.100622 |
| C44 | H45 | 1.100777 |
| C44 | C48 | 1.403329 |
| C48 | H49 | 1.100953 |
| C50 | H51 | 1.097406 |
| C52 | C66 | 1.540029 |
| C52 | H65 | 1.111068 |
| C52 | C53 | 1.538754 |
| C53 | H63 | 1.108312 |
| C53 | H64 | 1.109672 |
| C53 | C54 | 1.536505 |
| C54 | H55 | 1.110503 |
| C54 | H56 | 1.112593 |
| C54 | C57 | 1.534379 |
| C57 | H59 | 1.113754 |
| C57 | H58 | 1.110280 |
| C57 | C60 | 1.534183 |
| C60 | C66 | 1.535264 |
| C60 | H62 | 1.110096 |
| C60 | H61 | 1.113358 |
| C66 | H68 | 1.108640 |
| C66 | H67 | 1.111439 |
| C69 | C70 | 1.542042 |
| C69 | C83 | 1.536960 |
| C69 | H82 | 1.113817 |
| C70 | H81 | 1.110053 |
| C70 | H80 | 1.109531 |
| C70 | C71 | 1.534223 |
| C71 | C74 | 1.535012 |
| C71 | H72 | 1.110043 |
| C71 | H73 | 1.113269 |
| C74 | C77 | 1.534865 |
| C74 | H75 | 1.110264 |
| C74 | H76 | 1.113627 |
| C77 | H79 | 1.110350 |
| C77 | H78 | 1.113527 |
| C77 | C83 | 1.537258 |
| C83 | H85 | 1.109084 |
| C83 | H84 | 1.111350 |
| O86 | C87 | 1.412885 |
| C87 | H89 | 1.105966 |
| C87 | H88 | 1.113750 |
| C87 | H90 | 1.113958 |
Solvation input
| CPCM Dielectric | -0.01780577Eh |
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 | -2300.94761895 | Eh |
| Nuclear Repulsion | 6531.01451972 | Eh |
| Electronic Energy | -8831.96213867 | Eh |
| One Electron Energy | -16211.27877228 | Eh |
| Two Electron Energy | 7379.31663361 | Eh |
| Potential Energy | -4514.72504823 | Eh |
| Kinetic Energy | 2213.77742928 | Eh |
| Virial Ratio | 2.03937622 | |
| MP2 Energy | -2304.63832738 | Eh |
| Dispersion correction | -0.087346914 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.27901 | 11.68011 | 0.40110 |
| y | 99.81238 | -97.32658 | 2.48580 |
| z | -78.79532 | 77.40402 | -1.39130 |
| μ [Debye] | 7.31217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2300.94761895 | Eh |
| CPCM Dielectric | -0.01780577 | Eh |
| Nuclear Repulsion | 6531.01451972 | Eh |
| MP2 Energy | -2304.63832738 | Eh |
| Dispersion correction | -0.087346914 | Eh |
Report data
This HTML file
