GENERAL INFO
| Title: | /9g-pet3/9g-pet3-45-p1-h2o 9g-pet3-45-p1-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/304 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C22H40O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.067131 |
| Pd1 | P39 | 2.262319 |
| Pd1 | C5 | 2.036488 |
| Pd1 | P23 | 2.383898 |
| O2 | H3 | 0.977569 |
| O4 | H67 | 0.979475 |
| O4 | H22 | 1.004670 |
| C5 | C6 | 1.394204 |
| C5 | C7 | 1.430832 |
| C6 | H17 | 1.103592 |
| C6 | C10 | 1.428634 |
| C7 | C8 | 1.389172 |
| C7 | H15 | 1.102475 |
| C8 | H16 | 1.102468 |
| C8 | C9 | 1.425542 |
| C9 | C14 | 1.425838 |
| C9 | C10 | 1.443262 |
| C10 | C11 | 1.427041 |
| C11 | C12 | 1.387202 |
| C11 | H20 | 1.101441 |
| C12 | H21 | 1.100925 |
| C12 | C13 | 1.422065 |
| C13 | H18 | 1.100770 |
| C13 | C14 | 1.387341 |
| C14 | H19 | 1.101819 |
| P23 | C24 | 1.852511 |
| P23 | C29 | 1.854930 |
| P23 | C34 | 1.864775 |
| C24 | C25 | 1.528336 |
| C24 | H62 | 1.110027 |
| C24 | H61 | 1.111254 |
| C25 | H26 | 1.108856 |
| C25 | H27 | 1.110097 |
| C25 | H28 | 1.108930 |
| C29 | H66 | 1.110777 |
| C29 | C30 | 1.527377 |
| C29 | H65 | 1.110117 |
| C30 | H32 | 1.108886 |
| C30 | H31 | 1.109815 |
| C30 | H33 | 1.109938 |
| C34 | H64 | 1.110166 |
| C34 | H63 | 1.110909 |
| C34 | C35 | 1.528828 |
| C35 | H37 | 1.108410 |
| C35 | H38 | 1.108453 |
| C35 | H36 | 1.109293 |
| P39 | C50 | 1.856230 |
| P39 | C45 | 1.860811 |
| P39 | C40 | 1.857321 |
| C40 | H60 | 1.110654 |
| C40 | H59 | 1.107897 |
| C40 | C41 | 1.528508 |
| C41 | H42 | 1.109065 |
| C41 | H43 | 1.108937 |
| C41 | H44 | 1.108765 |
| C45 | H56 | 1.109975 |
| C45 | C46 | 1.527917 |
| C45 | H55 | 1.109165 |
| C46 | H49 | 1.108622 |
| C46 | H47 | 1.109034 |
| C46 | H48 | 1.108856 |
| C50 | H58 | 1.110111 |
| C50 | H57 | 1.110792 |
| C50 | C51 | 1.528252 |
| C51 | H53 | 1.108545 |
| C51 | H54 | 1.109364 |
| C51 | H52 | 1.107755 |
Solvation input
| CPCM Dielectric | -0.01662405Eh |
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 | -1819.35160329 | Eh |
| Nuclear Repulsion | 3459.65165014 | Eh |
| Electronic Energy | -5279.00325343 | Eh |
| One Electron Energy | -9432.75618304 | Eh |
| Two Electron Energy | 4153.75292961 | Eh |
| Potential Energy | -3554.01891992 | Eh |
| Kinetic Energy | 1734.66731663 | Eh |
| Virial Ratio | 2.04881875 | |
| MP2 Energy | -1821.76155316 | Eh |
| Dispersion correction | -0.059665478 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.57484 | -9.63685 | -2.06202 |
| y | 35.90312 | -33.82352 | 2.07961 |
| z | -13.59644 | 10.76438 | -2.83206 |
| μ [Debye] | 10.35522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1819.35160329 | Eh |
| CPCM Dielectric | -0.01662405 | Eh |
| Nuclear Repulsion | 3459.65165014 | Eh |
| MP2 Energy | -1821.76155316 | Eh |
| Dispersion correction | -0.059665478 | Eh |
Report data
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