GENERAL INFO
| Title: | /3a-iprjohnphos/3a-iprjohnphos-11-c4 3a-iprjohnphos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1523 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H33O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C8 | 2.268231 |
| Pd1 | O4 | 2.040477 |
| Pd1 | C7 | 2.272009 |
| Pd1 | O2 | 1.995977 |
| Pd1 | P24 | 2.317566 |
| O2 | H3 | 0.990341 |
| O4 | H5 | 0.978397 |
| H6 | C7 | 1.099522 |
| C7 | C9 | 1.437213 |
| C7 | C8 | 1.418619 |
| C8 | C12 | 1.445777 |
| C8 | H19 | 1.099965 |
| C9 | H17 | 1.100190 |
| C9 | C10 | 1.376646 |
| C10 | H18 | 1.101177 |
| C10 | C11 | 1.438503 |
| C11 | C16 | 1.421759 |
| C11 | C12 | 1.437276 |
| C12 | C13 | 1.418003 |
| C13 | H22 | 1.101087 |
| C13 | C14 | 1.392285 |
| C14 | C15 | 1.415910 |
| C14 | H23 | 1.100411 |
| C15 | C16 | 1.391961 |
| C15 | H20 | 1.100522 |
| C16 | H21 | 1.101454 |
| P24 | C25 | 1.854039 |
| P24 | C46 | 1.884078 |
| P24 | C56 | 1.893858 |
| C25 | C26 | 1.426279 |
| C25 | C44 | 1.413308 |
| C26 | C27 | 1.496620 |
| C26 | C38 | 1.413646 |
| C27 | C36 | 1.411211 |
| C27 | C28 | 1.412458 |
| C28 | C29 | 1.403210 |
| C28 | H35 | 1.100871 |
| C29 | H30 | 1.100992 |
| C29 | C31 | 1.405624 |
| C31 | H32 | 1.100911 |
| C31 | C33 | 1.402977 |
| C33 | C36 | 1.404486 |
| C33 | H34 | 1.100384 |
| C36 | H37 | 1.099399 |
| C38 | C40 | 1.399873 |
| C38 | H39 | 1.100522 |
| C40 | C41 | 1.400187 |
| C40 | H43 | 1.100536 |
| C41 | C44 | 1.401209 |
| C41 | H42 | 1.100394 |
| C44 | H45 | 1.098325 |
| C46 | H47 | 1.110282 |
| C46 | C52 | 1.535275 |
| C46 | C48 | 1.531231 |
| C48 | H51 | 1.106401 |
| C48 | H49 | 1.105644 |
| C48 | H50 | 1.110425 |
| C52 | H55 | 1.108823 |
| C52 | H53 | 1.108084 |
| C52 | H54 | 1.109674 |
| C56 | C62 | 1.532489 |
| C56 | H57 | 1.108500 |
| C56 | C58 | 1.530994 |
| C58 | H60 | 1.109063 |
| C58 | H59 | 1.103896 |
| C58 | H61 | 1.109874 |
| C62 | H65 | 1.110312 |
| C62 | H64 | 1.106497 |
| C62 | H63 | 1.109793 |
Solvation input
| CPCM Dielectric | -0.01648665Eh |
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 | -1702.03097732 | Eh |
| Nuclear Repulsion | 4032.87726761 | Eh |
| Electronic Energy | -5734.90824493 | Eh |
| One Electron Energy | -10406.36662007 | Eh |
| Two Electron Energy | 4671.45837514 | Eh |
| Potential Energy | -3318.86173806 | Eh |
| Kinetic Energy | 1616.83076074 | Eh |
| Virial Ratio | 2.05269582 | |
| MP2 Energy | -1704.71545918 | Eh |
| Dispersion correction | -0.066447651 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.84048 | -8.53935 | -1.69887 |
| y | -78.52743 | 76.49120 | -2.03623 |
| z | 85.93716 | -83.66732 | 2.26984 |
| μ [Debye] | 8.87250 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1702.03097732 | Eh |
| CPCM Dielectric | -0.01648665 | Eh |
| Nuclear Repulsion | 4032.87726761 | Eh |
| MP2 Energy | -1704.71545918 | Eh |
| Dispersion correction | -0.066447651 | Eh |
Report data
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