GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-18-t3-boh3/3m-cyjohnphos-18-t3-boh3-orcasp 3m-cyjohnphos-18-t3-boh3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4280 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H44BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.034239 |
| Pd1 | C12 | 2.012653 |
| Pd1 | O4 | 2.185250 |
| Pd1 | P31 | 2.414842 |
| O2 | H3 | 0.978810 |
| O4 | H5 | 0.984168 |
| O4 | H6 | 0.992808 |
| O7 | B9 | 1.378136 |
| O7 | H8 | 0.973017 |
| B9 | O10 | 1.385027 |
| B9 | O11 | 1.377666 |
| O10 | H29 | 0.992903 |
| O11 | H30 | 1.004513 |
| C12 | C14 | 1.432920 |
| C12 | C13 | 1.394177 |
| C13 | C17 | 1.428061 |
| C13 | H24 | 1.101999 |
| C14 | H22 | 1.103977 |
| C14 | C15 | 1.390845 |
| C15 | C16 | 1.424418 |
| C15 | H23 | 1.102278 |
| C16 | C21 | 1.426225 |
| C16 | C17 | 1.443448 |
| C17 | C18 | 1.427080 |
| C18 | H27 | 1.101443 |
| C18 | C19 | 1.386856 |
| C19 | H28 | 1.100770 |
| C19 | C20 | 1.422328 |
| C20 | H25 | 1.100641 |
| C20 | C21 | 1.386928 |
| C21 | H26 | 1.101596 |
| P31 | C53 | 1.887440 |
| P31 | C32 | 1.863265 |
| P31 | C70 | 1.876497 |
| C32 | C33 | 1.421693 |
| C32 | C51 | 1.413961 |
| C33 | C45 | 1.415963 |
| C33 | C34 | 1.489260 |
| C34 | C35 | 1.417545 |
| C34 | C43 | 1.412423 |
| C35 | H36 | 1.101649 |
| C35 | C37 | 1.407946 |
| C37 | C39 | 1.404416 |
| C37 | H38 | 1.100912 |
| C39 | C41 | 1.403127 |
| C39 | H40 | 1.100179 |
| C41 | C43 | 1.403930 |
| C41 | H42 | 1.099309 |
| C43 | H44 | 1.098590 |
| C45 | H46 | 1.100518 |
| C45 | C47 | 1.398258 |
| C47 | H48 | 1.100452 |
| C47 | C49 | 1.403002 |
| C49 | H50 | 1.100413 |
| C49 | C51 | 1.399336 |
| C51 | H52 | 1.100967 |
| C53 | C54 | 1.541575 |
| C53 | H66 | 1.115162 |
| C53 | C67 | 1.543939 |
| C54 | H64 | 1.107865 |
| C54 | C55 | 1.535438 |
| C54 | H65 | 1.112197 |
| C55 | H57 | 1.113702 |
| C55 | H56 | 1.110430 |
| C55 | C58 | 1.532828 |
| C58 | H60 | 1.113360 |
| C58 | H59 | 1.110272 |
| C58 | C61 | 1.532488 |
| C61 | H63 | 1.110153 |
| C61 | C67 | 1.534200 |
| C61 | H62 | 1.113734 |
| C67 | H69 | 1.107137 |
| C67 | H68 | 1.114051 |
| C70 | H83 | 1.114647 |
| C70 | C71 | 1.538086 |
| C70 | C84 | 1.539547 |
| C71 | H81 | 1.108986 |
| C71 | C72 | 1.537363 |
| C71 | H82 | 1.110700 |
| C72 | H74 | 1.114479 |
| C72 | C75 | 1.532899 |
| C72 | H73 | 1.110372 |
| C75 | H77 | 1.110753 |
| C75 | C78 | 1.533509 |
| C75 | H76 | 1.110471 |
| C78 | H79 | 1.114095 |
| C78 | H80 | 1.110142 |
| C78 | C84 | 1.535306 |
| C84 | H85 | 1.108682 |
| C84 | H86 | 1.110372 |
Solvation input
| CPCM Dielectric | -0.01720338Eh |
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 | -2186.70412515 | Eh |
| Nuclear Repulsion | 5943.98703644 | Eh |
| Electronic Energy | -8130.69116159 | Eh |
| One Electron Energy | -14881.96093096 | Eh |
| Two Electron Energy | 6751.26976938 | Eh |
| Potential Energy | -4286.54289925 | Eh |
| Kinetic Energy | 2099.83877411 | Eh |
| Virial Ratio | 2.04136763 | |
| MP2 Energy | -2190.19949626 | Eh |
| Dispersion correction | -0.080598091 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.72990 | -52.49655 | 2.23334 |
| y | -6.90404 | 8.81123 | 1.90719 |
| z | -21.55420 | 23.80464 | 2.25044 |
| μ [Debye] | 9.40454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2186.70412515 | Eh |
| CPCM Dielectric | -0.01720338 | Eh |
| Nuclear Repulsion | 5943.98703644 | Eh |
| MP2 Energy | -2190.19949626 | Eh |
| Dispersion correction | -0.080598091 | Eh |
Report data
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