GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-25-ts-t5-t6/3t-tbujohnphos-25-ts-t5-t6-orcasp 3t-tbujohnphos-25-ts-t5-t6-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3810 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C30H40BO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O27 | 1.992991 |
| Pd1 | C10 | 2.173508 |
| Pd1 | O2 | 2.122396 |
| Pd1 | P31 | 2.359313 |
| O2 | B4 | 1.530862 |
| O2 | H3 | 0.977190 |
| B4 | O5 | 1.441473 |
| B4 | O7 | 1.535360 |
| B4 | O6 | 1.428898 |
| O5 | H30 | 0.972267 |
| O6 | H29 | 0.972276 |
| O7 | H9 | 0.982220 |
| O7 | H8 | 1.261504 |
| H8 | C10 | 1.384404 |
| C10 | C12 | 1.438276 |
| C10 | C11 | 1.402657 |
| C11 | H22 | 1.102561 |
| C11 | C15 | 1.424045 |
| C12 | C13 | 1.385405 |
| C12 | H20 | 1.101168 |
| C13 | H21 | 1.102050 |
| C13 | C14 | 1.427674 |
| C14 | C19 | 1.424831 |
| C14 | C15 | 1.444893 |
| C15 | C16 | 1.427244 |
| C16 | H25 | 1.101591 |
| C16 | C17 | 1.386527 |
| C17 | C18 | 1.422001 |
| C17 | H26 | 1.100622 |
| C18 | H23 | 1.100751 |
| C18 | C19 | 1.387914 |
| C19 | H24 | 1.101421 |
| O27 | H28 | 0.977164 |
| P31 | C32 | 1.864859 |
| P31 | C66 | 1.924843 |
| P31 | C53 | 1.944197 |
| C32 | C33 | 1.430442 |
| C32 | C51 | 1.416014 |
| C33 | C45 | 1.418491 |
| C33 | C34 | 1.493769 |
| C34 | C35 | 1.414482 |
| C34 | C43 | 1.414491 |
| C35 | H42 | 1.100214 |
| C35 | C36 | 1.405088 |
| C36 | H37 | 1.100550 |
| C36 | C38 | 1.405830 |
| C38 | H39 | 1.100725 |
| C38 | C40 | 1.403326 |
| C40 | H41 | 1.099907 |
| C40 | C43 | 1.403809 |
| C43 | H44 | 1.094665 |
| C45 | C47 | 1.396736 |
| C45 | H46 | 1.100017 |
| C47 | H48 | 1.100406 |
| C47 | C49 | 1.401135 |
| C49 | H50 | 1.100279 |
| C49 | C51 | 1.398685 |
| C51 | H52 | 1.096272 |
| C53 | C58 | 1.544911 |
| C53 | C62 | 1.540106 |
| C53 | C54 | 1.538611 |
| C54 | H56 | 1.110807 |
| C54 | H57 | 1.106771 |
| C54 | H55 | 1.105599 |
| C58 | H60 | 1.110939 |
| C58 | H59 | 1.106644 |
| C58 | H61 | 1.107774 |
| C62 | H65 | 1.105605 |
| C62 | H63 | 1.110744 |
| C62 | H64 | 1.106914 |
| C66 | C67 | 1.541030 |
| C66 | C71 | 1.537310 |
| C66 | C75 | 1.540798 |
| C67 | H69 | 1.111001 |
| C67 | H68 | 1.106854 |
| C67 | H70 | 1.108992 |
| C71 | H74 | 1.106961 |
| C71 | H72 | 1.104432 |
| C71 | H73 | 1.111031 |
| C75 | H78 | 1.109533 |
| C75 | H76 | 1.110838 |
| C75 | H77 | 1.107715 |
Solvation input
| CPCM Dielectric | -0.01736749Eh |
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 | -2032.26555348 | Eh |
| Nuclear Repulsion | 5280.61993539 | Eh |
| Electronic Energy | -7312.88548887 | Eh |
| One Electron Energy | -13350.97620321 | Eh |
| Two Electron Energy | 6038.09071434 | Eh |
| Potential Energy | -3978.30741947 | Eh |
| Kinetic Energy | 1946.04186599 | Eh |
| Virial Ratio | 2.04430721 | |
| MP2 Energy | -2035.48644365 | Eh |
| Dispersion correction | -0.077038084 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.67471 | -33.86022 | 1.81449 |
| y | -12.48082 | 11.80801 | -0.67281 |
| z | -1.55309 | 1.86116 | 0.30808 |
| μ [Debye] | 4.98085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2032.26555348 | Eh |
| CPCM Dielectric | -0.01736749 | Eh |
| Nuclear Repulsion | 5280.61993539 | Eh |
| MP2 Energy | -2035.48644365 | Eh |
| Dispersion correction | -0.077038084 | Eh |
Report data
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