GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-45-p1-h2o/9d-mejohnphos-45-p1-h2o-orcasp 9d-mejohnphos-45-p1-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2996 |
| 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 | C5 | 2.044710 |
| Pd1 | O2 | 2.060224 |
| Pd1 | P47 | 2.262193 |
| Pd1 | P23 | 2.380884 |
| O2 | H3 | 0.976494 |
| O4 | H83 | 0.973269 |
| O4 | H22 | 1.023936 |
| C5 | C7 | 1.429991 |
| C5 | C6 | 1.394494 |
| C6 | C10 | 1.428486 |
| C6 | H17 | 1.103554 |
| C7 | H15 | 1.101008 |
| C7 | C8 | 1.387425 |
| C8 | C9 | 1.425175 |
| C8 | H16 | 1.102028 |
| C9 | C14 | 1.425425 |
| C9 | C10 | 1.442424 |
| C10 | C11 | 1.426708 |
| C11 | C12 | 1.387508 |
| C11 | H20 | 1.102086 |
| C12 | H21 | 1.100936 |
| C12 | C13 | 1.421877 |
| C13 | H18 | 1.100736 |
| C13 | C14 | 1.387726 |
| C14 | H19 | 1.101727 |
| P23 | C46 | 1.837873 |
| P23 | C45 | 1.839071 |
| P23 | C24 | 1.853985 |
| C24 | C25 | 1.426675 |
| C24 | C43 | 1.412767 |
| C25 | C32 | 1.492076 |
| C25 | C26 | 1.412683 |
| C26 | H27 | 1.100784 |
| C26 | C28 | 1.400979 |
| C28 | H29 | 1.100456 |
| C28 | C30 | 1.401134 |
| C30 | H31 | 1.100547 |
| C30 | C43 | 1.402448 |
| C32 | C41 | 1.413032 |
| C32 | C33 | 1.409528 |
| C33 | H34 | 1.102941 |
| C33 | C35 | 1.401775 |
| C35 | C37 | 1.402728 |
| C35 | H36 | 1.100269 |
| C37 | H38 | 1.100535 |
| C37 | C39 | 1.404831 |
| C39 | C41 | 1.402002 |
| C39 | H40 | 1.100755 |
| C41 | H42 | 1.101008 |
| C43 | H44 | 1.099101 |
| C45 | H81 | 1.103628 |
| C45 | H80 | 1.107377 |
| C45 | H82 | 1.106972 |
| C46 | H79 | 1.110063 |
| C46 | H78 | 1.108296 |
| C46 | H77 | 1.105455 |
| P47 | C48 | 1.846659 |
| P47 | C69 | 1.843027 |
| P47 | C70 | 1.844369 |
| C48 | C67 | 1.410251 |
| C48 | C49 | 1.422920 |
| C49 | C50 | 1.412045 |
| C49 | C56 | 1.493019 |
| C50 | H51 | 1.100734 |
| C50 | C52 | 1.400381 |
| C52 | C54 | 1.401411 |
| C52 | H53 | 1.100509 |
| C54 | C67 | 1.400517 |
| C54 | H55 | 1.100087 |
| C56 | C57 | 1.412689 |
| C56 | C65 | 1.411324 |
| C57 | C59 | 1.403013 |
| C57 | H58 | 1.101166 |
| C59 | H60 | 1.101010 |
| C59 | C61 | 1.405523 |
| C61 | C63 | 1.403894 |
| C61 | H62 | 1.101010 |
| C63 | H64 | 1.101282 |
| C63 | C65 | 1.402540 |
| C65 | H66 | 1.100959 |
| C67 | H68 | 1.098054 |
| C69 | H71 | 1.105828 |
| C69 | H73 | 1.107994 |
| C69 | H72 | 1.108382 |
| C70 | H74 | 1.107586 |
| C70 | H75 | 1.106327 |
| C70 | H76 | 1.104391 |
Solvation input
| CPCM Dielectric | -0.02102768Eh |
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 | -2427.26340418 | Eh |
| Nuclear Repulsion | 6215.47890350 | Eh |
| Electronic Energy | -8642.74230768 | Eh |
| One Electron Energy | -15754.44067460 | Eh |
| Two Electron Energy | 7111.69836691 | Eh |
| Potential Energy | -4767.22960940 | Eh |
| Kinetic Energy | 2339.96620522 | Eh |
| Virial Ratio | 2.03730703 | |
| MP2 Energy | -2430.71972005 | Eh |
| Dispersion correction | -0.090183906 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.17540 | 7.87219 | 1.69679 |
| y | 16.35518 | -15.48370 | 0.87148 |
| z | -49.08226 | 46.99172 | -2.09054 |
| μ [Debye] | 7.19329 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2427.26340418 | Eh |
| CPCM Dielectric | -0.02102768 | Eh |
| Nuclear Repulsion | 6215.4789035 | Eh |
| MP2 Energy | -2430.71972005 | Eh |
| Dispersion correction | -0.090183906 | Eh |
Report data
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