GENERAL INFO
| Title: | /2d-potol3/2d-potol3-11-c4 2d-potol3-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2016 |
| 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 | C7 | 2.292308 |
| Pd1 | O4 | 1.999117 |
| Pd1 | C8 | 2.324022 |
| Pd1 | O2 | 2.005665 |
| Pd1 | P24 | 2.323088 |
| O2 | H3 | 0.978261 |
| O4 | H5 | 0.981813 |
| H6 | C7 | 1.099743 |
| C7 | C8 | 1.416935 |
| C7 | C9 | 1.439607 |
| C8 | H19 | 1.100084 |
| C8 | C12 | 1.443521 |
| C9 | H17 | 1.099674 |
| C9 | C10 | 1.375686 |
| C10 | H18 | 1.100986 |
| C10 | C11 | 1.437459 |
| C11 | C12 | 1.435914 |
| C11 | C16 | 1.420517 |
| C12 | C13 | 1.419418 |
| C13 | H22 | 1.100927 |
| C13 | C14 | 1.391959 |
| C14 | H23 | 1.100446 |
| C14 | C15 | 1.416851 |
| C15 | H20 | 1.100663 |
| C15 | C16 | 1.392091 |
| C16 | H21 | 1.100953 |
| P24 | C25 | 1.863619 |
| P24 | C53 | 1.856965 |
| P24 | C39 | 1.843448 |
| C25 | C37 | 1.412942 |
| C25 | C26 | 1.426698 |
| C26 | C31 | 1.409872 |
| C26 | C27 | 1.503804 |
| C27 | H29 | 1.112436 |
| C27 | H30 | 1.105859 |
| C27 | H28 | 1.106930 |
| C31 | C33 | 1.401004 |
| C31 | H32 | 1.101314 |
| C33 | H34 | 1.100499 |
| C33 | C35 | 1.400330 |
| C35 | H36 | 1.100212 |
| C35 | C37 | 1.401615 |
| C37 | H38 | 1.098832 |
| C39 | C48 | 1.422163 |
| C39 | C40 | 1.410360 |
| C40 | H41 | 1.099389 |
| C40 | C42 | 1.400334 |
| C42 | H43 | 1.100373 |
| C42 | C44 | 1.403251 |
| C44 | C45 | 1.400509 |
| C44 | H47 | 1.100682 |
| C45 | H46 | 1.101257 |
| C45 | C48 | 1.410957 |
| C48 | C49 | 1.505585 |
| C49 | H51 | 1.109877 |
| C49 | H52 | 1.105475 |
| C49 | H50 | 1.106380 |
| C53 | C54 | 1.411662 |
| C53 | C62 | 1.426275 |
| C54 | C56 | 1.400652 |
| C54 | H55 | 1.101445 |
| C56 | H57 | 1.100288 |
| C56 | C58 | 1.401154 |
| C58 | H61 | 1.100863 |
| C58 | C59 | 1.401074 |
| C59 | C62 | 1.411920 |
| C59 | H60 | 1.101704 |
| C62 | C63 | 1.509717 |
| C63 | H65 | 1.109577 |
| C63 | H64 | 1.105581 |
| C63 | H66 | 1.107298 |
Solvation input
| CPCM Dielectric | -0.01965322Eh |
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 | -1814.83299248 | Eh |
| Nuclear Repulsion | 4443.14493133 | Eh |
| Electronic Energy | -6257.97792380 | Eh |
| One Electron Energy | -11376.39202020 | Eh |
| Two Electron Energy | 5118.41409640 | Eh |
| Potential Energy | -3543.98852859 | Eh |
| Kinetic Energy | 1729.15553611 | Eh |
| Virial Ratio | 2.04954873 | |
| MP2 Energy | -1817.69624799 | Eh |
| Dispersion correction | -0.070863541 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.48967 | 9.64099 | 0.15132 |
| y | -132.05296 | 128.04160 | -4.01136 |
| z | 61.50133 | -60.56852 | 0.93281 |
| μ [Debye] | 10.47517 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1814.83299248 | Eh |
| CPCM Dielectric | -0.01965322 | Eh |
| Nuclear Repulsion | 4443.14493133 | Eh |
| MP2 Energy | -1817.69624799 | Eh |
| Dispersion correction | -0.070863541 | Eh |
Report data
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