GENERAL INFO
| Title: | /9a-cbujohnphos/9a-cbujohnphos-12-ts-rxt-t1 9a-cbujohnphos-12-ts-rxt-t1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/664 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H34BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.979818 |
| Pd1 | O4 | 2.100146 |
| Pd1 | P28 | 2.206763 |
| O2 | H3 | 0.981632 |
| O4 | H6 | 0.975610 |
| O4 | B7 | 1.596739 |
| O5 | H26 | 0.973914 |
| O5 | B7 | 1.427309 |
| B7 | O8 | 1.478285 |
| B7 | C9 | 1.625958 |
| O8 | H27 | 0.973341 |
| C9 | C10 | 1.396771 |
| C9 | C11 | 1.430770 |
| C10 | H21 | 1.106523 |
| C10 | C14 | 1.426984 |
| C11 | H19 | 1.102022 |
| C11 | C12 | 1.386963 |
| C12 | C13 | 1.427635 |
| C12 | H20 | 1.102487 |
| C13 | C14 | 1.442082 |
| C13 | C18 | 1.425864 |
| C14 | C15 | 1.424711 |
| C15 | H24 | 1.101465 |
| C15 | C16 | 1.388140 |
| C16 | C17 | 1.421874 |
| C16 | H25 | 1.100908 |
| C17 | H22 | 1.100789 |
| C17 | C18 | 1.388922 |
| C18 | H23 | 1.101711 |
| P28 | C29 | 1.847564 |
| P28 | C61 | 1.850366 |
| P28 | C50 | 1.848686 |
| C29 | C30 | 1.414539 |
| C29 | C38 | 1.421279 |
| C30 | C32 | 1.399573 |
| C30 | H31 | 1.099981 |
| C32 | H33 | 1.100309 |
| C32 | C34 | 1.402794 |
| C34 | H35 | 1.100470 |
| C34 | C36 | 1.398595 |
| C36 | C38 | 1.415049 |
| C36 | H37 | 1.100398 |
| C38 | C39 | 1.486439 |
| C39 | C48 | 1.412100 |
| C39 | C40 | 1.412655 |
| C40 | H41 | 1.101278 |
| C40 | C42 | 1.402798 |
| C42 | C44 | 1.402604 |
| C42 | H43 | 1.100010 |
| C44 | H45 | 1.098780 |
| C44 | C46 | 1.403229 |
| C46 | H47 | 1.100573 |
| C46 | C48 | 1.403071 |
| C48 | H49 | 1.099672 |
| C50 | H60 | 1.110863 |
| C50 | C57 | 1.555604 |
| C50 | C51 | 1.552291 |
| C51 | H52 | 1.106282 |
| C51 | C53 | 1.552137 |
| C51 | H56 | 1.107640 |
| C53 | H54 | 1.107257 |
| C53 | C57 | 1.550940 |
| C53 | H55 | 1.108440 |
| C57 | H59 | 1.108113 |
| C57 | H58 | 1.106139 |
| C61 | H71 | 1.107923 |
| C61 | C68 | 1.553460 |
| C61 | C62 | 1.556980 |
| C62 | C64 | 1.551210 |
| C62 | H63 | 1.108904 |
| C62 | H67 | 1.108294 |
| C64 | C68 | 1.551783 |
| C64 | H66 | 1.108243 |
| C64 | H65 | 1.107911 |
| C68 | H70 | 1.105946 |
| C68 | H69 | 1.107451 |
Solvation input
| CPCM Dielectric | -0.01869137Eh |
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 | -1953.62376261 | Eh |
| Nuclear Repulsion | 4849.02553221 | Eh |
| Electronic Energy | -6802.64929483 | Eh |
| One Electron Energy | -12380.23404078 | Eh |
| Two Electron Energy | 5577.58474595 | Eh |
| Potential Energy | -3821.37712694 | Eh |
| Kinetic Energy | 1867.75336432 | Eh |
| Virial Ratio | 2.04597523 | |
| MP2 Energy | -1956.6756126 | Eh |
| Dispersion correction | -0.071035677 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.57709 | 10.80090 | -2.77619 |
| y | 43.22896 | -41.36994 | 1.85902 |
| z | -32.32190 | 31.67333 | -0.64857 |
| μ [Debye] | 8.65102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1953.62376261 | Eh |
| CPCM Dielectric | -0.01869137 | Eh |
| Nuclear Repulsion | 4849.02553221 | Eh |
| MP2 Energy | -1956.6756126 | Eh |
| Dispersion correction | -0.071035677 | Eh |
Report data
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