GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-48-c-ref/3h-ptbu3-48-c-ref-orcasp 3h-ptbu3-48-c-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4610 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C12H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P6 | 2.264351 |
| Pd1 | O2 | 1.991656 |
| Pd1 | O4 | 1.959744 |
| O2 | H3 | 0.979242 |
| O4 | H5 | 0.987180 |
| P6 | C8 | 1.928330 |
| P6 | C21 | 1.932164 |
| P6 | C7 | 1.917403 |
| C7 | C34 | 1.537813 |
| C7 | C38 | 1.541835 |
| C7 | C42 | 1.544571 |
| C8 | C9 | 1.536818 |
| C8 | C17 | 1.542316 |
| C8 | C13 | 1.549078 |
| C9 | H10 | 1.111267 |
| C9 | H11 | 1.106809 |
| C9 | H12 | 1.106422 |
| C13 | H14 | 1.109653 |
| C13 | H15 | 1.110152 |
| C13 | H16 | 1.103257 |
| C17 | H19 | 1.109272 |
| C17 | H18 | 1.110190 |
| C17 | H20 | 1.105969 |
| C21 | C30 | 1.534222 |
| C21 | C22 | 1.540705 |
| C21 | C26 | 1.548951 |
| C22 | H24 | 1.110869 |
| C22 | H23 | 1.105267 |
| C22 | H25 | 1.107805 |
| C26 | H29 | 1.102043 |
| C26 | H28 | 1.111887 |
| C26 | H27 | 1.129148 |
| C30 | H31 | 1.105833 |
| C30 | H33 | 1.107499 |
| C30 | H32 | 1.111626 |
| C34 | H37 | 1.106723 |
| C34 | H35 | 1.111220 |
| C34 | H36 | 1.106357 |
| C38 | H41 | 1.105537 |
| C38 | H40 | 1.110596 |
| C38 | H39 | 1.107600 |
| C42 | H44 | 1.110855 |
| C42 | H43 | 1.108229 |
| C42 | H45 | 1.103048 |
Solvation input
| CPCM Dielectric | -0.01426961Eh |
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 | -1091.72854568 | Eh |
| Nuclear Repulsion | 1722.60254384 | Eh |
| Electronic Energy | -2814.33108952 | Eh |
| One Electron Energy | -4973.19448892 | Eh |
| Two Electron Energy | 2158.86339940 | Eh |
| Potential Energy | -2100.95585966 | Eh |
| Kinetic Energy | 1009.22731398 | Eh |
| Virial Ratio | 2.08174693 | |
| MP2 Energy | -1093.33143771 | Eh |
| Dispersion correction | -0.037556458 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -130.74120 | 127.11180 | -3.62939 |
| y | -8.91345 | 8.77117 | -0.14228 |
| z | -18.77945 | 19.95356 | 1.17412 |
| μ [Debye] | 9.70264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1091.72854568 | Eh |
| CPCM Dielectric | -0.01426961 | Eh |
| Nuclear Repulsion | 1722.60254384 | Eh |
| MP2 Energy | -1093.33143771 | Eh |
| Dispersion correction | -0.037556458 | Eh |
Report data
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