GENERAL INFO
| Title: | /2j-ptbu3/2j-ptbu3-54-cw-ref 2j-ptbu3-54-cw-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1608 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C12H31O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.068047 |
| Pd1 | O6 | 2.209597 |
| Pd1 | O4 | 2.001846 |
| Pd1 | P9 | 2.268304 |
| O2 | H3 | 0.977559 |
| O4 | H5 | 0.979756 |
| O6 | H8 | 1.046398 |
| O6 | H7 | 0.978097 |
| P9 | C23 | 1.933815 |
| P9 | C36 | 1.946554 |
| P9 | C10 | 1.945977 |
| C10 | C11 | 1.542165 |
| C10 | C15 | 1.538480 |
| C10 | C19 | 1.544744 |
| C11 | H12 | 1.105721 |
| C11 | H14 | 1.111029 |
| C11 | H13 | 1.109731 |
| C15 | H18 | 1.105957 |
| C15 | H17 | 1.106310 |
| C15 | H16 | 1.110857 |
| C19 | H20 | 1.104017 |
| C19 | H22 | 1.106922 |
| C19 | H21 | 1.111040 |
| C23 | C28 | 1.539797 |
| C23 | C32 | 1.540838 |
| C23 | C24 | 1.541568 |
| C24 | H25 | 1.105659 |
| C24 | H27 | 1.101155 |
| C24 | H26 | 1.111046 |
| C28 | H30 | 1.104976 |
| C28 | H29 | 1.111037 |
| C28 | H31 | 1.105386 |
| C32 | H35 | 1.110280 |
| C32 | H33 | 1.105231 |
| C32 | H34 | 1.108241 |
| C36 | C45 | 1.540226 |
| C36 | C37 | 1.542314 |
| C36 | C41 | 1.545899 |
| C37 | H39 | 1.110124 |
| C37 | H40 | 1.108231 |
| C37 | H38 | 1.105270 |
| C41 | H43 | 1.108817 |
| C41 | H42 | 1.111413 |
| C41 | H44 | 1.102282 |
| C45 | H46 | 1.111096 |
| C45 | H47 | 1.103476 |
| C45 | H48 | 1.106212 |
Solvation input
| CPCM Dielectric | -0.00958253Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| P | 2.1200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1168.00344540 | Eh |
| Nuclear Repulsion | 1927.35838906 | Eh |
| Electronic Energy | -3095.36183446 | Eh |
| One Electron Energy | -5488.33746618 | Eh |
| Two Electron Energy | 2392.97563172 | Eh |
| Potential Energy | -2253.28927989 | Eh |
| Kinetic Energy | 1085.28583449 | Eh |
| Virial Ratio | 2.07621735 | |
| MP2 Energy | -1169.72987504 | Eh |
| Dispersion correction | -0.039924440 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -128.25419 | 126.44949 | -1.80470 |
| y | -12.97685 | 12.45329 | -0.52356 |
| z | 7.46465 | -6.91988 | 0.54478 |
| μ [Debye] | 4.97299 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1168.0034454 | Eh |
| CPCM Dielectric | -0.00958253 | Eh |
| Nuclear Repulsion | 1927.35838906 | Eh |
| MP2 Energy | -1169.72987504 | Eh |
| Dispersion correction | -0.039924440 | Eh |
Report data
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