GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-54-cw-ref/3m-cyjohnphos-54-cw-ref-orcasp 3m-cyjohnphos-54-cw-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4222 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H35O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P9 | 2.216025 |
| Pd1 | O4 | 2.217342 |
| Pd1 | O6 | 2.058978 |
| Pd1 | O2 | 2.009201 |
| O2 | H3 | 0.978635 |
| O4 | H5 | 0.979526 |
| O4 | H7 | 1.042162 |
| O6 | H8 | 0.979355 |
| P9 | C44 | 1.857603 |
| P9 | C10 | 1.878724 |
| P9 | C27 | 1.869324 |
| C10 | C24 | 1.543955 |
| C10 | H23 | 1.115949 |
| C10 | C11 | 1.541893 |
| C11 | H21 | 1.107946 |
| C11 | H22 | 1.112169 |
| C11 | C12 | 1.535012 |
| C12 | C15 | 1.532760 |
| C12 | H14 | 1.114372 |
| C12 | H13 | 1.110414 |
| C15 | H16 | 1.110444 |
| C15 | C18 | 1.532409 |
| C15 | H17 | 1.112450 |
| C18 | C24 | 1.534715 |
| C18 | H20 | 1.110170 |
| C18 | H19 | 1.114064 |
| C24 | H26 | 1.111633 |
| C24 | H25 | 1.107587 |
| C27 | C41 | 1.542066 |
| C27 | H40 | 1.115689 |
| C27 | C28 | 1.539073 |
| C28 | H29 | 1.108719 |
| C28 | H39 | 1.111022 |
| C28 | C30 | 1.535445 |
| C30 | H31 | 1.110358 |
| C30 | H32 | 1.114362 |
| C30 | C33 | 1.532582 |
| C33 | H35 | 1.112313 |
| C33 | H34 | 1.110450 |
| C33 | C36 | 1.532887 |
| C36 | H38 | 1.110294 |
| C36 | C41 | 1.534230 |
| C36 | H37 | 1.114349 |
| C41 | H42 | 1.110083 |
| C41 | H43 | 1.110959 |
| C44 | C53 | 1.421920 |
| C44 | C45 | 1.414057 |
| C45 | H46 | 1.100896 |
| C45 | C47 | 1.399246 |
| C47 | C49 | 1.402861 |
| C47 | H48 | 1.100322 |
| C49 | H52 | 1.100455 |
| C49 | C50 | 1.398516 |
| C50 | C53 | 1.415435 |
| C50 | H51 | 1.100534 |
| C53 | C54 | 1.489847 |
| C54 | C63 | 1.412733 |
| C54 | C55 | 1.413086 |
| C55 | C57 | 1.403857 |
| C55 | H56 | 1.101337 |
| C57 | H58 | 1.100480 |
| C57 | C59 | 1.406080 |
| C59 | H62 | 1.101189 |
| C59 | C60 | 1.404234 |
| C60 | H61 | 1.100048 |
| C60 | C63 | 1.405192 |
| C63 | H64 | 1.098106 |
Solvation input
| CPCM Dielectric | -0.01208830Eh |
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 | -1626.35220086 | Eh |
| Nuclear Repulsion | 3610.66943486 | Eh |
| Electronic Energy | -5237.02163571 | Eh |
| One Electron Energy | -9464.89752581 | Eh |
| Two Electron Energy | 4227.87589010 | Eh |
| Potential Energy | -3168.00645397 | Eh |
| Kinetic Energy | 1541.65425311 | Eh |
| Virial Ratio | 2.05493965 | |
| MP2 Energy | -1628.88409378 | Eh |
| Dispersion correction | -0.059487853 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.59489 | -62.50989 | 0.08500 |
| y | -36.89593 | 36.10524 | -0.79070 |
| z | -93.98847 | 92.10789 | -1.88057 |
| μ [Debye] | 5.18987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1626.35220086 | Eh |
| CPCM Dielectric | -0.0120883 | Eh |
| Nuclear Repulsion | 3610.66943486 | Eh |
| MP2 Energy | -1628.88409378 | Eh |
| Dispersion correction | -0.059487853 | Eh |
Report data
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