GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-43-t3-lig/9d-mejohnphos-43-t3-lig-orcasp 9d-mejohnphos-43-t3-lig-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3000 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C38H40O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.174322 |
| Pd1 | P23 | 2.360416 |
| Pd1 | O2 | 1.997677 |
| Pd1 | C6 | 2.039531 |
| O2 | H3 | 0.977340 |
| O4 | H5 | 1.019558 |
| O4 | H83 | 0.981664 |
| C6 | C8 | 1.433391 |
| C6 | C7 | 1.395869 |
| C7 | C11 | 1.428192 |
| C7 | H18 | 1.102331 |
| C8 | H16 | 1.101854 |
| C8 | C9 | 1.388958 |
| C9 | C10 | 1.426012 |
| C9 | H17 | 1.103019 |
| C10 | C15 | 1.425420 |
| C10 | C11 | 1.442905 |
| C11 | C12 | 1.426585 |
| C12 | C13 | 1.387490 |
| C12 | H21 | 1.101673 |
| C13 | H22 | 1.100921 |
| C13 | C14 | 1.421830 |
| C14 | C15 | 1.387828 |
| C14 | H19 | 1.100747 |
| C15 | H20 | 1.101947 |
| P23 | C24 | 1.849538 |
| P23 | C45 | 1.847965 |
| P23 | C46 | 1.836155 |
| C24 | C43 | 1.409958 |
| C24 | C25 | 1.421299 |
| C25 | C26 | 1.409746 |
| C25 | C32 | 1.495255 |
| C26 | H27 | 1.100794 |
| C26 | C28 | 1.401852 |
| C28 | C30 | 1.401550 |
| C28 | H29 | 1.100518 |
| C30 | H31 | 1.100598 |
| C30 | C43 | 1.402226 |
| C32 | C41 | 1.409866 |
| C32 | C33 | 1.413351 |
| C33 | H34 | 1.099407 |
| C33 | C35 | 1.403966 |
| C35 | H36 | 1.099770 |
| C35 | C37 | 1.406345 |
| C37 | H38 | 1.101127 |
| C37 | C39 | 1.406945 |
| C39 | H40 | 1.100532 |
| C39 | C41 | 1.404243 |
| C41 | H42 | 1.100887 |
| C43 | H44 | 1.098992 |
| C45 | H82 | 1.108096 |
| C45 | H81 | 1.106021 |
| C45 | H80 | 1.107749 |
| C46 | H78 | 1.107570 |
| C46 | H77 | 1.107123 |
| C46 | H79 | 1.107272 |
| P47 | C48 | 1.853714 |
| P47 | C69 | 1.854651 |
| P47 | C70 | 1.848982 |
| C48 | C67 | 1.412500 |
| C48 | C49 | 1.427279 |
| C49 | C50 | 1.412364 |
| C49 | C56 | 1.491060 |
| C50 | H51 | 1.100832 |
| C50 | C52 | 1.400533 |
| C52 | H53 | 1.100487 |
| C52 | C54 | 1.401208 |
| C54 | H55 | 1.100667 |
| C54 | C67 | 1.401982 |
| C56 | C65 | 1.411259 |
| C56 | C57 | 1.413333 |
| C57 | C59 | 1.402247 |
| C57 | H58 | 1.101002 |
| C59 | H60 | 1.100993 |
| C59 | C61 | 1.404670 |
| C61 | H62 | 1.100938 |
| C61 | C63 | 1.404113 |
| C63 | C65 | 1.403708 |
| C63 | H64 | 1.105472 |
| C65 | H66 | 1.102630 |
| C67 | H68 | 1.099238 |
| C69 | H73 | 1.108615 |
| C69 | H72 | 1.107147 |
| C69 | H71 | 1.109073 |
| C70 | H75 | 1.107364 |
| C70 | H74 | 1.107852 |
| C70 | H76 | 1.103742 |
Solvation input
| CPCM Dielectric | -0.02124031Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2427.22694223 | Eh |
| Nuclear Repulsion | 6030.54275441 | Eh |
| Electronic Energy | -8457.76969664 | Eh |
| One Electron Energy | -15385.47191337 | Eh |
| Two Electron Energy | 6927.70221673 | Eh |
| Potential Energy | -4767.19217738 | Eh |
| Kinetic Energy | 2339.96523515 | Eh |
| Virial Ratio | 2.03729188 | |
| MP2 Energy | -2430.66697421 | Eh |
| Dispersion correction | -0.084682416 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 65.62920 | -66.48436 | -0.85516 |
| y | 28.95309 | -28.20137 | 0.75172 |
| z | -51.66142 | 49.14348 | -2.51794 |
| μ [Debye] | 7.02402 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2427.22694223 | Eh |
| CPCM Dielectric | -0.02124031 | Eh |
| Nuclear Repulsion | 6030.54275441 | Eh |
| MP2 Energy | -2430.66697421 | Eh |
| Dispersion correction | -0.084682416 | Eh |
Report data
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