GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-20-ts-t3-t4 9d-mejohnphos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/490 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.110075 |
| Pd1 | H5 | 1.937525 |
| Pd1 | C7 | 2.214073 |
| Pd1 | O2 | 1.996245 |
| Pd1 | P24 | 2.253720 |
| O2 | H3 | 0.977420 |
| O4 | H6 | 0.981157 |
| O4 | H5 | 1.307884 |
| H5 | C7 | 1.369505 |
| C7 | C9 | 1.434678 |
| C7 | C8 | 1.399083 |
| C8 | C12 | 1.425115 |
| C8 | H19 | 1.103024 |
| C9 | C10 | 1.385236 |
| C9 | H17 | 1.101696 |
| C10 | C11 | 1.427995 |
| C10 | H18 | 1.101947 |
| C11 | C12 | 1.444410 |
| C11 | C16 | 1.425182 |
| C12 | C13 | 1.426659 |
| C13 | C14 | 1.386593 |
| C13 | H22 | 1.101622 |
| C14 | C15 | 1.421853 |
| C14 | H23 | 1.100587 |
| C15 | H20 | 1.100732 |
| C15 | C16 | 1.387702 |
| C16 | H21 | 1.101382 |
| P24 | C50 | 1.839571 |
| P24 | C25 | 1.842894 |
| P24 | C46 | 1.830504 |
| C25 | C26 | 1.422072 |
| C25 | C44 | 1.410112 |
| C26 | C38 | 1.409098 |
| C26 | C27 | 1.495453 |
| C27 | C28 | 1.409741 |
| C27 | C36 | 1.412346 |
| C28 | C30 | 1.404289 |
| C28 | H29 | 1.100962 |
| C30 | C32 | 1.404511 |
| C30 | H31 | 1.100413 |
| C32 | H33 | 1.100457 |
| C32 | C34 | 1.405050 |
| C34 | H35 | 1.100584 |
| C34 | C36 | 1.404836 |
| C36 | H37 | 1.100184 |
| C38 | C40 | 1.402041 |
| C38 | H39 | 1.100710 |
| C40 | H41 | 1.100463 |
| C40 | C42 | 1.401128 |
| C42 | H43 | 1.100435 |
| C42 | C44 | 1.401991 |
| C44 | H45 | 1.098565 |
| C46 | H49 | 1.107712 |
| C46 | H47 | 1.107706 |
| C46 | H48 | 1.106956 |
| C50 | H53 | 1.105757 |
| C50 | H51 | 1.107833 |
| C50 | H52 | 1.107262 |
Solvation input
| CPCM Dielectric | -0.01760989Eh |
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 | -1545.31802574 | Eh |
| Nuclear Repulsion | 2980.04531548 | Eh |
| Electronic Energy | -4525.36334121 | Eh |
| One Electron Energy | -8093.80560796 | Eh |
| Two Electron Energy | 3568.44226675 | Eh |
| Potential Energy | -3006.14497589 | Eh |
| Kinetic Energy | 1460.82695015 | Eh |
| Virial Ratio | 2.05783784 | |
| MP2 Energy | -1547.66055631 | Eh |
| Dispersion correction | -0.049945231 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.33819 | -56.97437 | 1.36382 |
| y | 30.11530 | -31.16402 | -1.04872 |
| z | -3.97307 | 4.28548 | 0.31241 |
| μ [Debye] | 4.44446 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1545.31802574 | Eh |
| CPCM Dielectric | -0.01760989 | Eh |
| Nuclear Repulsion | 2980.04531548 | Eh |
| MP2 Energy | -1547.66055631 | Eh |
| Dispersion correction | -0.049945231 | Eh |
Report data
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