GENERAL INFO
| Title: | /9d-mejohnphos/9d-mejohnphos-11-c4 9d-mejohnphos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/508 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H25O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C8 | 2.230368 |
| Pd1 | O2 | 1.973607 |
| Pd1 | O4 | 2.029877 |
| Pd1 | C7 | 2.273914 |
| Pd1 | P24 | 2.311693 |
| O2 | H3 | 0.987982 |
| O4 | H5 | 0.978718 |
| H6 | C7 | 1.100365 |
| C7 | C8 | 1.420484 |
| C7 | C9 | 1.438805 |
| C8 | C12 | 1.447588 |
| C8 | H19 | 1.100260 |
| C9 | H17 | 1.100310 |
| C9 | C10 | 1.375547 |
| C10 | C11 | 1.438842 |
| C10 | H18 | 1.100419 |
| C11 | C16 | 1.421159 |
| C11 | C12 | 1.436703 |
| C12 | C13 | 1.417988 |
| C13 | H22 | 1.101085 |
| C13 | C14 | 1.393254 |
| C14 | C15 | 1.415827 |
| C14 | H23 | 1.100422 |
| C15 | C16 | 1.392757 |
| C15 | H20 | 1.100516 |
| C16 | H21 | 1.101243 |
| P24 | C46 | 1.836874 |
| P24 | C25 | 1.849480 |
| P24 | C50 | 1.840905 |
| C25 | C44 | 1.410305 |
| C25 | C26 | 1.425801 |
| C26 | C38 | 1.411859 |
| C26 | C27 | 1.492182 |
| C27 | C36 | 1.413713 |
| C27 | C28 | 1.409938 |
| C28 | C29 | 1.401994 |
| C28 | H35 | 1.097677 |
| C29 | C31 | 1.402364 |
| C29 | H30 | 1.100193 |
| C31 | H32 | 1.100493 |
| C31 | C33 | 1.404996 |
| C33 | H34 | 1.100747 |
| C33 | C36 | 1.401840 |
| C36 | H37 | 1.101007 |
| C38 | H39 | 1.100675 |
| C38 | C40 | 1.401268 |
| C40 | C41 | 1.401163 |
| C40 | H43 | 1.100531 |
| C41 | C44 | 1.401855 |
| C41 | H42 | 1.100707 |
| C44 | H45 | 1.097977 |
| C46 | H47 | 1.105540 |
| C46 | H48 | 1.107451 |
| C46 | H49 | 1.103985 |
| C50 | H53 | 1.107436 |
| C50 | H52 | 1.108000 |
| C50 | H51 | 1.105540 |
Solvation input
| CPCM Dielectric | -0.01804946Eh |
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 | -1545.34473689 | Eh |
| Nuclear Repulsion | 3181.58673839 | Eh |
| Electronic Energy | -4726.93147528 | Eh |
| One Electron Energy | -8495.88126290 | Eh |
| Two Electron Energy | 3768.94978761 | Eh |
| Potential Energy | -3006.17501172 | Eh |
| Kinetic Energy | 1460.83027483 | Eh |
| Virial Ratio | 2.05785372 | |
| MP2 Energy | -1547.69925977 | Eh |
| Dispersion correction | -0.054721226 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 65.12917 | -64.97071 | 0.15846 |
| y | -88.78975 | 85.67486 | -3.11489 |
| z | 65.02548 | -63.23121 | 1.79426 |
| μ [Debye] | 9.14589 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1545.34473689 | Eh |
| CPCM Dielectric | -0.01804946 | Eh |
| Nuclear Repulsion | 3181.58673839 | Eh |
| MP2 Energy | -1547.69925977 | Eh |
| Dispersion correction | -0.054721226 | Eh |
Report data
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