GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-35-ts-ya-c1/3m-cyjohnphos-35-ts-ya-c1-orcasp 3m-cyjohnphos-35-ts-ya-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4260 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H42BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 2.031501 |
| Pd1 | P28 | 2.239479 |
| Pd1 | O2 | 2.106765 |
| O2 | B5 | 1.588222 |
| O2 | H4 | 0.980698 |
| O3 | H27 | 0.972813 |
| O3 | B5 | 1.462996 |
| B5 | C9 | 1.642066 |
| B5 | O6 | 1.437418 |
| O6 | H26 | 0.971122 |
| O7 | H8 | 0.996931 |
| C9 | C11 | 1.436312 |
| C9 | C10 | 1.405218 |
| C10 | H21 | 1.102688 |
| C10 | C14 | 1.429699 |
| C11 | C12 | 1.383903 |
| C11 | H19 | 1.101007 |
| C12 | H20 | 1.102551 |
| C12 | C13 | 1.430544 |
| C13 | C14 | 1.443310 |
| C13 | C18 | 1.424237 |
| C14 | C15 | 1.425915 |
| C15 | H24 | 1.102123 |
| C15 | C16 | 1.389006 |
| C16 | H25 | 1.100634 |
| C16 | C17 | 1.420439 |
| C17 | H22 | 1.100528 |
| C17 | C18 | 1.389906 |
| C18 | H23 | 1.101764 |
| P28 | C63 | 1.839545 |
| P28 | C46 | 1.859455 |
| P28 | C29 | 1.882334 |
| C29 | C42 | 1.541571 |
| C29 | H45 | 1.113891 |
| C29 | C30 | 1.540567 |
| C30 | C31 | 1.534205 |
| C30 | H41 | 1.107420 |
| C30 | H40 | 1.112749 |
| C31 | H39 | 1.108394 |
| C31 | H32 | 1.109886 |
| C31 | C33 | 1.530186 |
| C33 | H34 | 1.110079 |
| C33 | C36 | 1.531227 |
| C33 | H35 | 1.113887 |
| C36 | C42 | 1.535597 |
| C36 | H37 | 1.110270 |
| C36 | H38 | 1.112967 |
| C42 | H43 | 1.112338 |
| C42 | H44 | 1.107992 |
| C46 | C59 | 1.542397 |
| C46 | H62 | 1.114104 |
| C46 | C47 | 1.540623 |
| C47 | H57 | 1.109598 |
| C47 | H58 | 1.109217 |
| C47 | C48 | 1.534594 |
| C48 | H56 | 1.115012 |
| C48 | C50 | 1.533906 |
| C48 | H49 | 1.110260 |
| C50 | H52 | 1.112232 |
| C50 | H51 | 1.110436 |
| C50 | C53 | 1.533338 |
| C53 | H54 | 1.110212 |
| C53 | C59 | 1.533958 |
| C53 | H55 | 1.114492 |
| C59 | H60 | 1.109828 |
| C59 | H61 | 1.110863 |
| C63 | C64 | 1.411226 |
| C63 | C72 | 1.418887 |
| C64 | H65 | 1.099991 |
| C64 | C66 | 1.400656 |
| C66 | H67 | 1.100280 |
| C66 | C68 | 1.403052 |
| C68 | H69 | 1.100472 |
| C68 | C70 | 1.400492 |
| C70 | C72 | 1.413410 |
| C70 | H71 | 1.100401 |
| C72 | C73 | 1.498321 |
| C73 | C80 | 1.428188 |
| C73 | C74 | 1.419476 |
| C74 | H81 | 1.099934 |
| C74 | C75 | 1.398526 |
| C75 | C77 | 1.408240 |
| C75 | H76 | 1.100514 |
| C77 | C78 | 1.397668 |
| C77 | H82 | 1.099443 |
| C78 | H79 | 1.100076 |
| C78 | C80 | 1.410764 |
| C80 | H83 | 1.098189 |
Solvation input
| CPCM Dielectric | -0.01944960Eh |
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 | -2110.38325791 | Eh |
| Nuclear Repulsion | 5908.34849468 | Eh |
| Electronic Energy | -8018.73175259 | Eh |
| One Electron Energy | -14706.49765230 | Eh |
| Two Electron Energy | 6687.76589971 | Eh |
| Potential Energy | -4134.16504177 | Eh |
| Kinetic Energy | 2023.78178386 | Eh |
| Virial Ratio | 2.04279190 | |
| MP2 Energy | -2113.77155356 | Eh |
| Dispersion correction | -0.084254561 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.39280 | -15.53275 | -1.13995 |
| y | -114.81790 | 111.65863 | -3.15927 |
| z | 19.96868 | -21.97477 | -2.00609 |
| μ [Debye] | 9.94389 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.38325791 | Eh |
| CPCM Dielectric | -0.0194496 | Eh |
| Nuclear Repulsion | 5908.34849468 | Eh |
| MP2 Energy | -2113.77155356 | Eh |
| Dispersion correction | -0.084254561 | Eh |
Report data
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