GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-02-ts-rxt-c1 3l-tbumephos-02-ts-rxt-c1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/986 |
| 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 | O2 | 2.103749 |
| Pd1 | O7 | 2.011069 |
| Pd1 | P28 | 2.255720 |
| O2 | B5 | 1.579569 |
| O2 | H4 | 0.982048 |
| O3 | B5 | 1.441017 |
| O3 | H27 | 0.971639 |
| B5 | C9 | 1.646733 |
| B5 | O6 | 1.454214 |
| O6 | H26 | 0.973462 |
| O7 | H8 | 0.979643 |
| C9 | C11 | 1.435696 |
| C9 | C10 | 1.405087 |
| C10 | C14 | 1.429075 |
| C10 | H21 | 1.103054 |
| C11 | H19 | 1.101104 |
| C11 | C12 | 1.382916 |
| C12 | H20 | 1.102300 |
| C12 | C13 | 1.429832 |
| C13 | C14 | 1.442715 |
| C13 | C18 | 1.423985 |
| C14 | C15 | 1.425490 |
| C15 | H24 | 1.101457 |
| C15 | C16 | 1.388061 |
| C16 | H25 | 1.100680 |
| C16 | C17 | 1.420901 |
| C17 | H22 | 1.100801 |
| C17 | C18 | 1.389042 |
| C18 | H23 | 1.101633 |
| P28 | C29 | 1.921796 |
| P28 | C55 | 1.857796 |
| P28 | C42 | 1.914495 |
| C29 | C30 | 1.541016 |
| C29 | C34 | 1.537911 |
| C29 | C38 | 1.542726 |
| C30 | H32 | 1.107238 |
| C30 | H31 | 1.107739 |
| C30 | H33 | 1.110681 |
| C34 | H35 | 1.110728 |
| C34 | H36 | 1.106390 |
| C34 | H37 | 1.106586 |
| C38 | H39 | 1.110802 |
| C38 | H40 | 1.106632 |
| C38 | H41 | 1.105776 |
| C42 | C47 | 1.542819 |
| C42 | C51 | 1.535755 |
| C42 | C43 | 1.534729 |
| C43 | H46 | 1.106089 |
| C43 | H44 | 1.106459 |
| C43 | H45 | 1.111028 |
| C47 | H50 | 1.108647 |
| C47 | H48 | 1.110662 |
| C47 | H49 | 1.111404 |
| C51 | H52 | 1.106740 |
| C51 | H54 | 1.109387 |
| C51 | H53 | 1.104124 |
| C55 | C56 | 1.422285 |
| C55 | C77 | 1.416763 |
| C56 | C71 | 1.415787 |
| C56 | C57 | 1.497466 |
| C57 | C69 | 1.406572 |
| C57 | C58 | 1.423906 |
| C58 | C65 | 1.506406 |
| C58 | C59 | 1.406799 |
| C59 | H60 | 1.101786 |
| C59 | C61 | 1.406167 |
| C61 | H62 | 1.100952 |
| C61 | C63 | 1.401128 |
| C63 | C69 | 1.404021 |
| C63 | H64 | 1.097470 |
| C65 | H67 | 1.110001 |
| C65 | H66 | 1.106810 |
| C65 | H68 | 1.106648 |
| C69 | H70 | 1.098633 |
| C71 | C73 | 1.397784 |
| C71 | H72 | 1.100735 |
| C73 | C75 | 1.401560 |
| C73 | H74 | 1.100481 |
| C75 | H76 | 1.100273 |
| C75 | C77 | 1.398568 |
| C77 | H78 | 1.096191 |
Solvation input
| CPCM Dielectric | -0.01731523Eh |
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 | -1995.19038002 | Eh |
| Nuclear Repulsion | 5309.05806567 | Eh |
| Electronic Energy | -7304.24844569 | Eh |
| One Electron Energy | -13354.64192596 | Eh |
| Two Electron Energy | 6050.39348026 | Eh |
| Potential Energy | -3904.29202902 | Eh |
| Kinetic Energy | 1909.10164900 | Eh |
| Virial Ratio | 2.04509384 | |
| MP2 Energy | -1998.36647263 | Eh |
| Dispersion correction | -0.080497102 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.53637 | -4.02333 | 1.51304 |
| y | 75.66747 | -72.73534 | 2.93213 |
| z | -26.72441 | 26.10370 | -0.62072 |
| μ [Debye] | 8.53376 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1995.19038002 | Eh |
| CPCM Dielectric | -0.01731523 | Eh |
| Nuclear Repulsion | 5309.05806567 | Eh |
| MP2 Energy | -1998.36647263 | Eh |
| Dispersion correction | -0.080497102 | Eh |
Report data
This HTML file
