GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-14-ts-t1-t2 3l-tbumephos-14-ts-t1-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/964 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C9 | 2.165435 |
| Pd1 | O2 | 1.988258 |
| Pd1 | O4 | 2.091995 |
| Pd1 | P28 | 2.350216 |
| O2 | H3 | 0.978190 |
| O4 | H6 | 0.984405 |
| O4 | B7 | 1.498247 |
| O5 | H27 | 0.972135 |
| O5 | B7 | 1.414331 |
| B7 | C9 | 1.934537 |
| B7 | O8 | 1.414911 |
| O8 | H26 | 0.971814 |
| C9 | C11 | 1.439572 |
| C9 | C10 | 1.402717 |
| C10 | H21 | 1.099798 |
| C10 | C14 | 1.423241 |
| C11 | C12 | 1.384013 |
| C11 | H19 | 1.101111 |
| C12 | C13 | 1.429795 |
| C12 | H20 | 1.101875 |
| C13 | C14 | 1.443535 |
| C13 | C18 | 1.423673 |
| C14 | C15 | 1.426636 |
| C15 | C16 | 1.386982 |
| C15 | H24 | 1.101645 |
| C16 | H25 | 1.100572 |
| C16 | C17 | 1.421571 |
| C17 | H22 | 1.100801 |
| C17 | C18 | 1.388914 |
| C18 | H23 | 1.101424 |
| P28 | C55 | 1.864175 |
| P28 | C42 | 1.938338 |
| P28 | C29 | 1.921793 |
| C29 | C38 | 1.536885 |
| C29 | C30 | 1.540647 |
| C29 | C34 | 1.541357 |
| C30 | H32 | 1.107729 |
| C30 | H31 | 1.111037 |
| C30 | H33 | 1.108992 |
| C34 | H37 | 1.110976 |
| C34 | H35 | 1.109674 |
| C34 | H36 | 1.107938 |
| C38 | H41 | 1.106579 |
| C38 | H40 | 1.105618 |
| C38 | H39 | 1.111047 |
| C42 | C43 | 1.544199 |
| C42 | C47 | 1.538099 |
| C42 | C51 | 1.540969 |
| C43 | H44 | 1.110866 |
| C43 | H46 | 1.106056 |
| C43 | H45 | 1.109233 |
| C47 | H48 | 1.105902 |
| C47 | H50 | 1.111055 |
| C47 | H49 | 1.106300 |
| C51 | H54 | 1.107204 |
| C51 | H53 | 1.108028 |
| C51 | H52 | 1.110989 |
| C55 | C56 | 1.416660 |
| C55 | C64 | 1.424162 |
| C56 | H63 | 1.095278 |
| C56 | C57 | 1.398614 |
| C57 | C59 | 1.401543 |
| C57 | H58 | 1.100353 |
| C59 | C61 | 1.396865 |
| C59 | H60 | 1.100467 |
| C61 | H62 | 1.100429 |
| C61 | C64 | 1.416378 |
| C64 | C65 | 1.495094 |
| C65 | C77 | 1.409412 |
| C65 | C66 | 1.425761 |
| C66 | C71 | 1.411777 |
| C66 | C67 | 1.513220 |
| C67 | H69 | 1.110137 |
| C67 | H70 | 1.107315 |
| C67 | H68 | 1.107454 |
| C71 | H72 | 1.100547 |
| C71 | C73 | 1.401875 |
| C73 | H76 | 1.100473 |
| C73 | C74 | 1.401493 |
| C74 | C77 | 1.401606 |
| C74 | H75 | 1.100010 |
| C77 | H78 | 1.097011 |
Solvation input
| CPCM Dielectric | -0.01816276Eh |
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 | -1995.19270476 | Eh |
| Nuclear Repulsion | 5247.42973063 | Eh |
| Electronic Energy | -7242.62243539 | Eh |
| One Electron Energy | -13231.36144854 | Eh |
| Two Electron Energy | 5988.73901315 | Eh |
| Potential Energy | -3904.19854969 | Eh |
| Kinetic Energy | 1909.00584493 | Eh |
| Virial Ratio | 2.04514751 | |
| MP2 Energy | -1998.37031877 | Eh |
| Dispersion correction | -0.078084223 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.31873 | -41.26891 | 2.04982 |
| y | 19.25124 | -18.97066 | 0.28059 |
| z | -15.86956 | 15.30970 | -0.55987 |
| μ [Debye] | 5.44796 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1995.19270476 | Eh |
| CPCM Dielectric | -0.01816276 | Eh |
| Nuclear Repulsion | 5247.42973063 | Eh |
| MP2 Energy | -1998.37031877 | Eh |
| Dispersion correction | -0.078084223 | Eh |
Report data
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