GENERAL INFO
| Title: | /3m-tbudavephos/3m-tbudavephos-16-t2-h2o 3m-tbudavephos-16-t2-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/913 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C32H45BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 1.989669 |
| Pd1 | C12 | 2.031123 |
| Pd1 | O2 | 2.163748 |
| Pd1 | P31 | 2.487500 |
| O2 | H3 | 0.990959 |
| O2 | B4 | 1.410212 |
| B4 | O5 | 1.346008 |
| B4 | O6 | 1.378083 |
| O5 | H29 | 1.009833 |
| O6 | H30 | 0.973551 |
| O7 | H8 | 0.976196 |
| O9 | H11 | 1.003440 |
| O9 | H10 | 0.979552 |
| C12 | C13 | 1.393584 |
| C12 | C14 | 1.434629 |
| C13 | C17 | 1.426899 |
| C13 | H24 | 1.099374 |
| C14 | C15 | 1.390579 |
| C14 | H22 | 1.102772 |
| C15 | C16 | 1.424097 |
| C15 | H23 | 1.102455 |
| C16 | C21 | 1.425850 |
| C16 | C17 | 1.442414 |
| C17 | C18 | 1.427136 |
| C18 | C19 | 1.386824 |
| C18 | H27 | 1.101812 |
| C19 | H28 | 1.100866 |
| C19 | C20 | 1.422452 |
| C20 | H25 | 1.100645 |
| C20 | C21 | 1.387180 |
| C21 | H26 | 1.101653 |
| P31 | C32 | 1.937564 |
| P31 | C45 | 1.945841 |
| P31 | C58 | 1.864837 |
| C32 | C41 | 1.537726 |
| C32 | C37 | 1.538517 |
| C32 | C33 | 1.537429 |
| C33 | H34 | 1.101351 |
| C33 | H35 | 1.110812 |
| C33 | H36 | 1.107155 |
| C37 | H40 | 1.107130 |
| C37 | H39 | 1.110863 |
| C37 | H38 | 1.106715 |
| C41 | H42 | 1.111186 |
| C41 | H44 | 1.101766 |
| C41 | H43 | 1.107392 |
| C45 | C46 | 1.541477 |
| C45 | C54 | 1.545205 |
| C45 | C50 | 1.538571 |
| C46 | H49 | 1.107280 |
| C46 | H48 | 1.111232 |
| C46 | H47 | 1.106883 |
| C50 | H52 | 1.111034 |
| C50 | H51 | 1.106088 |
| C50 | H53 | 1.106434 |
| C54 | H56 | 1.106316 |
| C54 | H57 | 1.106973 |
| C54 | H55 | 1.111251 |
| C58 | C85 | 1.415390 |
| C58 | C59 | 1.425702 |
| C59 | C60 | 1.505324 |
| C59 | C79 | 1.415107 |
| C60 | C61 | 1.410153 |
| C60 | C69 | 1.445083 |
| C61 | H68 | 1.098686 |
| C61 | C62 | 1.403783 |
| C62 | C64 | 1.405985 |
| C62 | H63 | 1.098733 |
| C64 | H65 | 1.100720 |
| C64 | C66 | 1.392990 |
| C66 | C69 | 1.432335 |
| C66 | H67 | 1.095173 |
| C69 | N70 | 1.378229 |
| N70 | C75 | 1.452633 |
| N70 | C71 | 1.453051 |
| C71 | H72 | 1.105259 |
| C71 | H73 | 1.106257 |
| C71 | H74 | 1.107461 |
| C75 | H76 | 1.115213 |
| C75 | H78 | 1.104166 |
| C75 | H77 | 1.110801 |
| C79 | H80 | 1.100701 |
| C79 | C81 | 1.398927 |
| C81 | C83 | 1.401423 |
| C81 | H82 | 1.100569 |
| C83 | C85 | 1.399883 |
| C83 | H84 | 1.100427 |
| C85 | H86 | 1.096569 |
Solvation input
| CPCM Dielectric | -0.01592532Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2165.83177567 | Eh |
| Nuclear Repulsion | 6072.63847716 | Eh |
| Electronic Energy | -8238.47025283 | Eh |
| One Electron Energy | -15112.42152756 | Eh |
| Two Electron Energy | 6873.95127473 | Eh |
| Potential Energy | -4244.90841040 | Eh |
| Kinetic Energy | 2079.07663472 | Eh |
| Virial Ratio | 2.04172773 | |
| MP2 Energy | -2169.31289438 | Eh |
| Dispersion correction | -0.085863124 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.46447 | 35.94391 | -1.52056 |
| y | -26.71466 | 25.83561 | -0.87906 |
| z | 5.90290 | -5.87087 | 0.03203 |
| μ [Debye] | 4.46508 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2165.83177567 | Eh |
| CPCM Dielectric | -0.01592532 | Eh |
| Nuclear Repulsion | 6072.63847716 | Eh |
| MP2 Energy | -2169.31289438 | Eh |
| Dispersion correction | -0.085863124 | Eh |
Report data
This HTML file
