GENERAL INFO
| Title: | /3b-potol3/3b-potol3-21-t4/3b-potol3-21-t4-orcasp 3b-potol3-21-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5044 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H31O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.013042 |
| Pd1 | C10 | 2.336354 |
| Pd1 | C9 | 2.397163 |
| Pd1 | O2 | 2.033697 |
| Pd1 | P24 | 2.249370 |
| O2 | H3 | 0.977551 |
| O4 | H6 | 0.976876 |
| H5 | C7 | 1.099851 |
| C7 | C9 | 1.430266 |
| C7 | C8 | 1.379939 |
| C8 | C12 | 1.433312 |
| C8 | H19 | 1.100942 |
| C9 | C10 | 1.410082 |
| C9 | H17 | 1.099832 |
| C10 | H18 | 1.100006 |
| C10 | C11 | 1.439289 |
| C11 | C12 | 1.438449 |
| C11 | C16 | 1.420261 |
| C12 | C13 | 1.422280 |
| C13 | H22 | 1.101161 |
| C13 | C14 | 1.390146 |
| C14 | H23 | 1.100623 |
| C14 | C15 | 1.418229 |
| C15 | H20 | 1.100526 |
| C15 | C16 | 1.390305 |
| C16 | H21 | 1.101009 |
| P24 | C39 | 1.847586 |
| P24 | C53 | 1.844652 |
| P24 | C25 | 1.846713 |
| C25 | C26 | 1.422787 |
| C25 | C37 | 1.414228 |
| C26 | C27 | 1.501906 |
| C26 | C31 | 1.413962 |
| C27 | H29 | 1.110792 |
| C27 | H30 | 1.106438 |
| C27 | H28 | 1.110501 |
| C31 | C33 | 1.399455 |
| C31 | H32 | 1.101239 |
| C33 | H34 | 1.100778 |
| C33 | C35 | 1.402786 |
| C35 | C37 | 1.398730 |
| C35 | H36 | 1.100188 |
| C37 | H38 | 1.100702 |
| C39 | C40 | 1.410686 |
| C39 | C48 | 1.425623 |
| C40 | C42 | 1.401315 |
| C40 | H41 | 1.100474 |
| C42 | H43 | 1.100393 |
| C42 | C44 | 1.402054 |
| C44 | C45 | 1.401344 |
| C44 | H47 | 1.100636 |
| C45 | H46 | 1.101380 |
| C45 | C48 | 1.410500 |
| C48 | C49 | 1.505639 |
| C49 | H51 | 1.109476 |
| C49 | H52 | 1.113464 |
| C49 | H50 | 1.106343 |
| C53 | C54 | 1.411223 |
| C53 | C62 | 1.427243 |
| C54 | H55 | 1.098610 |
| C54 | C56 | 1.400584 |
| C56 | H57 | 1.100274 |
| C56 | C58 | 1.401755 |
| C58 | C59 | 1.400874 |
| C58 | H61 | 1.100583 |
| C59 | H60 | 1.101486 |
| C59 | C62 | 1.410702 |
| C62 | C63 | 1.507266 |
| C63 | H66 | 1.106815 |
| C63 | H65 | 1.112606 |
| C63 | H64 | 1.109971 |
Solvation input
| CPCM Dielectric | -0.01680561Eh |
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 | -1814.85144885 | Eh |
| Nuclear Repulsion | 4379.66417944 | Eh |
| Electronic Energy | -6194.51562829 | Eh |
| One Electron Energy | -11251.23875883 | Eh |
| Two Electron Energy | 5056.72313054 | Eh |
| Potential Energy | -3544.02306912 | Eh |
| Kinetic Energy | 1729.17162027 | Eh |
| Virial Ratio | 2.04954964 | |
| MP2 Energy | -1817.70532134 | Eh |
| Dispersion correction | -0.068409391 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.15803 | -52.46991 | 0.68812 |
| y | -56.54951 | 55.40577 | -1.14374 |
| z | -51.67783 | 50.77212 | -0.90571 |
| μ [Debye] | 4.10006 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1814.85144885 | Eh |
| CPCM Dielectric | -0.01680561 | Eh |
| Nuclear Repulsion | 4379.66417944 | Eh |
| MP2 Energy | -1817.70532134 | Eh |
| Dispersion correction | -0.068409391 | Eh |
Report data
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