GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-55-tw-ref/3e-pcy3-55-tw-ref-orcasp 3e-pcy3-55-tw-ref-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4812 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C18H37O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P9 | 2.211226 |
| Pd1 | O2 | 2.053625 |
| Pd1 | O4 | 2.013647 |
| Pd1 | O6 | 2.226313 |
| O2 | H3 | 0.977340 |
| O4 | H5 | 0.978540 |
| O6 | H8 | 0.977619 |
| O6 | H7 | 1.038832 |
| P9 | C10 | 1.863172 |
| P9 | C44 | 1.869220 |
| P9 | C27 | 1.881121 |
| C10 | H26 | 1.111012 |
| C10 | C23 | 1.541294 |
| C10 | C11 | 1.538045 |
| C11 | H13 | 1.110899 |
| C11 | H12 | 1.112471 |
| C11 | C14 | 1.536399 |
| C14 | H22 | 1.113167 |
| C14 | H15 | 1.110431 |
| C14 | C16 | 1.534102 |
| C16 | H17 | 1.113767 |
| C16 | H18 | 1.110243 |
| C16 | C19 | 1.534388 |
| C19 | H21 | 1.113001 |
| C19 | C23 | 1.534715 |
| C19 | H20 | 1.110142 |
| C23 | H24 | 1.110981 |
| C23 | H25 | 1.108710 |
| C27 | H40 | 1.115353 |
| C27 | C41 | 1.544085 |
| C27 | C28 | 1.540761 |
| C28 | H39 | 1.111533 |
| C28 | C30 | 1.535473 |
| C28 | H29 | 1.108391 |
| C30 | H31 | 1.114061 |
| C30 | H32 | 1.110302 |
| C30 | C33 | 1.532446 |
| C33 | H35 | 1.113000 |
| C33 | H34 | 1.110279 |
| C33 | C36 | 1.532464 |
| C36 | H38 | 1.110193 |
| C36 | H37 | 1.113907 |
| C36 | C41 | 1.533270 |
| C41 | H42 | 1.108167 |
| C41 | H43 | 1.111682 |
| C44 | C57 | 1.541229 |
| C44 | C45 | 1.541836 |
| C44 | H60 | 1.115130 |
| C45 | C48 | 1.534594 |
| C45 | H47 | 1.108362 |
| C45 | H46 | 1.113129 |
| C48 | H56 | 1.114161 |
| C48 | H49 | 1.110036 |
| C48 | C50 | 1.532123 |
| C50 | H55 | 1.110171 |
| C50 | C52 | 1.532066 |
| C50 | H51 | 1.113115 |
| C52 | C57 | 1.534845 |
| C52 | H53 | 1.110334 |
| C52 | H54 | 1.113588 |
| C57 | H58 | 1.112330 |
| C57 | H59 | 1.108741 |
Solvation input
| CPCM Dielectric | -0.00936455Eh |
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 | -1399.58652595 | Eh |
| Nuclear Repulsion | 2735.97566911 | Eh |
| Electronic Energy | -4135.56219505 | Eh |
| One Electron Energy | -7413.41250813 | Eh |
| Two Electron Energy | 3277.85031308 | Eh |
| Potential Energy | -2715.46578964 | Eh |
| Kinetic Energy | 1315.87926369 | Eh |
| Virial Ratio | 2.06361318 | |
| MP2 Energy | -1401.73999846 | Eh |
| Dispersion correction | -0.047778193 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 95.82913 | -94.98352 | 0.84561 |
| y | -27.89348 | 27.38550 | -0.50798 |
| z | 111.43107 | -109.84778 | 1.58328 |
| μ [Debye] | 4.74159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1399.58652595 | Eh |
| CPCM Dielectric | -0.00936455 | Eh |
| Nuclear Repulsion | 2735.97566911 | Eh |
| MP2 Energy | -1401.73999846 | Eh |
| Dispersion correction | -0.047778193 | Eh |
Report data
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