GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-15-t2 3l-tbumephos-15-t2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/962 |
| 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 | O4 | 2.188277 |
| Pd1 | C9 | 2.013578 |
| Pd1 | O2 | 1.987983 |
| Pd1 | P28 | 2.488080 |
| O2 | H3 | 0.977227 |
| O4 | H6 | 0.986526 |
| O4 | B7 | 1.395781 |
| O5 | H26 | 0.984093 |
| O5 | B7 | 1.360185 |
| B7 | O8 | 1.372528 |
| O8 | H27 | 0.973672 |
| C9 | C11 | 1.433782 |
| C9 | C10 | 1.395134 |
| C10 | C14 | 1.426269 |
| C10 | H21 | 1.101317 |
| C11 | H19 | 1.101439 |
| C11 | C12 | 1.390066 |
| C12 | H20 | 1.102301 |
| C12 | C13 | 1.424640 |
| C13 | C14 | 1.443373 |
| C13 | C18 | 1.426030 |
| C14 | C15 | 1.427193 |
| C15 | C16 | 1.386730 |
| C15 | H24 | 1.101968 |
| C16 | H25 | 1.100924 |
| C16 | C17 | 1.422443 |
| C17 | H22 | 1.100682 |
| C17 | C18 | 1.387138 |
| C18 | H23 | 1.101643 |
| P28 | C42 | 1.938093 |
| P28 | C29 | 1.925080 |
| P28 | C55 | 1.869791 |
| C29 | C38 | 1.541328 |
| C29 | C30 | 1.542777 |
| C29 | C34 | 1.536621 |
| C30 | H33 | 1.110240 |
| C30 | H32 | 1.109137 |
| C30 | H31 | 1.111286 |
| C34 | H37 | 1.111214 |
| C34 | H36 | 1.106490 |
| C34 | H35 | 1.105692 |
| C38 | H39 | 1.111288 |
| C38 | H40 | 1.108825 |
| C38 | H41 | 1.108171 |
| C42 | C51 | 1.543598 |
| C42 | C43 | 1.536777 |
| C42 | C47 | 1.540736 |
| C43 | H45 | 1.111437 |
| C43 | H44 | 1.106165 |
| C43 | H46 | 1.106307 |
| C47 | H48 | 1.110905 |
| C47 | H50 | 1.107072 |
| C47 | H49 | 1.106721 |
| C51 | H54 | 1.106419 |
| C51 | H52 | 1.107424 |
| C51 | H53 | 1.111314 |
| C55 | C56 | 1.416396 |
| C55 | C64 | 1.424281 |
| C56 | C57 | 1.399192 |
| C56 | H63 | 1.095165 |
| C57 | C59 | 1.401679 |
| C57 | H58 | 1.100479 |
| C59 | C61 | 1.396968 |
| C59 | H60 | 1.100496 |
| C61 | H62 | 1.100434 |
| C61 | C64 | 1.416227 |
| C64 | C65 | 1.493681 |
| C65 | C77 | 1.411589 |
| C65 | C66 | 1.427820 |
| C66 | C71 | 1.414236 |
| C66 | C67 | 1.514253 |
| C67 | H68 | 1.110163 |
| C67 | H69 | 1.106787 |
| C67 | H70 | 1.107748 |
| C71 | C73 | 1.402171 |
| C71 | H72 | 1.101430 |
| C73 | H76 | 1.100344 |
| C73 | C74 | 1.401992 |
| C74 | H75 | 1.099513 |
| C74 | C77 | 1.402108 |
| C77 | H78 | 1.097931 |
Solvation input
| CPCM Dielectric | -0.01655064Eh |
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 | -1995.22889427 | Eh |
| Nuclear Repulsion | 5178.79130138 | Eh |
| Electronic Energy | -7174.02019565 | Eh |
| One Electron Energy | -13093.98266111 | Eh |
| Two Electron Energy | 5919.96246546 | Eh |
| Potential Energy | -3904.29477322 | Eh |
| Kinetic Energy | 1909.06587895 | Eh |
| Virial Ratio | 2.04513360 | |
| MP2 Energy | -1998.40072337 | Eh |
| Dispersion correction | -0.077114438 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.56027 | 43.76798 | -1.79229 |
| y | 41.29386 | -39.61183 | 1.68203 |
| z | -23.63523 | 22.39366 | -1.24157 |
| μ [Debye] | 6.99942 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1995.22889427 | Eh |
| CPCM Dielectric | -0.01655064 | Eh |
| Nuclear Repulsion | 5178.79130138 | Eh |
| MP2 Energy | -1998.40072337 | Eh |
| Dispersion correction | -0.077114438 | Eh |
Report data
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