GENERAL INFO
| Title: | /2f-pcpt3/2f-pcpt3-09-c3 2f-pcpt3-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1905 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H37O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 1.973942 |
| Pd1 | O4 | 2.077194 |
| Pd1 | O2 | 2.249949 |
| Pd1 | P24 | 2.250952 |
| O2 | H3 | 0.976989 |
| O2 | H6 | 1.077627 |
| O4 | H5 | 0.976020 |
| C7 | C8 | 1.393890 |
| C7 | C9 | 1.429702 |
| C8 | C12 | 1.428415 |
| C8 | H19 | 1.101276 |
| C9 | H17 | 1.100221 |
| C9 | C10 | 1.387823 |
| C10 | H18 | 1.102260 |
| C10 | C11 | 1.425941 |
| C11 | C12 | 1.442768 |
| C11 | C16 | 1.425282 |
| C12 | C13 | 1.426757 |
| C13 | H22 | 1.101967 |
| C13 | C14 | 1.387357 |
| C14 | C15 | 1.421690 |
| C14 | H23 | 1.100891 |
| C15 | H20 | 1.100639 |
| C15 | C16 | 1.387672 |
| C16 | H21 | 1.101719 |
| P24 | C53 | 1.866938 |
| P24 | C25 | 1.868661 |
| P24 | C39 | 1.862001 |
| C25 | C35 | 1.560224 |
| C25 | H38 | 1.109709 |
| C25 | C26 | 1.561566 |
| C26 | H33 | 1.108524 |
| C26 | C27 | 1.540160 |
| C26 | H34 | 1.107437 |
| C27 | H29 | 1.111574 |
| C27 | H28 | 1.109186 |
| C27 | C30 | 1.532715 |
| C30 | H31 | 1.108341 |
| C30 | H32 | 1.112958 |
| C30 | C35 | 1.534370 |
| C35 | H37 | 1.106812 |
| C35 | H36 | 1.110330 |
| C39 | H40 | 1.107680 |
| C39 | C41 | 1.554560 |
| C39 | C50 | 1.561690 |
| C41 | C43 | 1.538245 |
| C41 | H49 | 1.111723 |
| C41 | H42 | 1.107250 |
| C43 | H44 | 1.111510 |
| C43 | H48 | 1.108834 |
| C43 | C45 | 1.534216 |
| C45 | H46 | 1.108422 |
| C45 | C50 | 1.537888 |
| C45 | H47 | 1.112540 |
| C50 | H52 | 1.106547 |
| C50 | H51 | 1.107927 |
| C53 | C55 | 1.559866 |
| C53 | H54 | 1.112249 |
| C53 | C64 | 1.545506 |
| C55 | H56 | 1.110582 |
| C55 | H57 | 1.107547 |
| C55 | C58 | 1.552551 |
| C58 | H59 | 1.111077 |
| C58 | H63 | 1.107897 |
| C58 | C60 | 1.537543 |
| C60 | H62 | 1.108538 |
| C60 | C64 | 1.533804 |
| C60 | H61 | 1.111854 |
| C64 | H66 | 1.109631 |
| C64 | H65 | 1.107778 |
Solvation input
| CPCM Dielectric | -0.01381923Eh |
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 | -1590.45631586 | Eh |
| Nuclear Repulsion | 3529.58451531 | Eh |
| Electronic Energy | -5120.04083116 | Eh |
| One Electron Energy | -9250.86641923 | Eh |
| Two Electron Energy | 4130.82558807 | Eh |
| Potential Energy | -3096.25782993 | Eh |
| Kinetic Energy | 1505.80151408 | Eh |
| Virial Ratio | 2.05621910 | |
| MP2 Energy | -1592.96950373 | Eh |
| Dispersion correction | -0.059009537 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.41008 | -2.62217 | 1.78791 |
| y | 98.30620 | -96.77707 | 1.52913 |
| z | -71.18460 | 69.42786 | -1.75674 |
| μ [Debye] | 7.46311 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1590.45631586 | Eh |
| CPCM Dielectric | -0.01381923 | Eh |
| Nuclear Repulsion | 3529.58451531 | Eh |
| MP2 Energy | -1592.96950373 | Eh |
| Dispersion correction | -0.059009537 | Eh |
Report data
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