GENERAL INFO
| Title: | /3l-tbumephos/3l-tbumephos-10-ts-c3-c4 3l-tbumephos-10-ts-c3-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/971 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H39O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H6 | 1.942599 |
| Pd1 | C7 | 2.239659 |
| Pd1 | O4 | 2.110945 |
| Pd1 | O2 | 2.018324 |
| Pd1 | P24 | 2.284456 |
| O2 | H3 | 0.980338 |
| O4 | H5 | 0.984086 |
| H6 | C7 | 1.311375 |
| C7 | C8 | 1.397158 |
| C7 | C9 | 1.436203 |
| C8 | C12 | 1.424706 |
| C8 | H19 | 1.101849 |
| C9 | H17 | 1.101465 |
| C9 | C10 | 1.384656 |
| C10 | C11 | 1.428975 |
| C10 | H18 | 1.101730 |
| C11 | C12 | 1.444050 |
| C11 | C16 | 1.424526 |
| C12 | C13 | 1.426266 |
| C13 | C14 | 1.386933 |
| C13 | H22 | 1.101548 |
| C14 | C15 | 1.421559 |
| C14 | H23 | 1.100529 |
| C15 | H20 | 1.100699 |
| C15 | C16 | 1.388233 |
| C16 | H21 | 1.101309 |
| P24 | C51 | 1.860035 |
| P24 | C38 | 1.942724 |
| P24 | C25 | 1.932913 |
| C25 | C30 | 1.536074 |
| C25 | C34 | 1.538751 |
| C25 | C26 | 1.537336 |
| C26 | H27 | 1.104389 |
| C26 | H29 | 1.107080 |
| C26 | H28 | 1.110420 |
| C30 | H31 | 1.108170 |
| C30 | H33 | 1.110447 |
| C30 | H32 | 1.102917 |
| C34 | H37 | 1.102729 |
| C34 | H36 | 1.111048 |
| C34 | H35 | 1.106509 |
| C38 | C47 | 1.537894 |
| C38 | C39 | 1.540498 |
| C38 | C43 | 1.544932 |
| C39 | H42 | 1.108164 |
| C39 | H41 | 1.106838 |
| C39 | H40 | 1.111308 |
| C43 | H44 | 1.108039 |
| C43 | H45 | 1.107510 |
| C43 | H46 | 1.111054 |
| C47 | H48 | 1.106988 |
| C47 | H50 | 1.110777 |
| C47 | H49 | 1.106275 |
| C51 | C52 | 1.415689 |
| C51 | C60 | 1.426505 |
| C52 | H59 | 1.097183 |
| C52 | C53 | 1.399020 |
| C53 | H54 | 1.100333 |
| C53 | C55 | 1.401177 |
| C55 | H56 | 1.100542 |
| C55 | C57 | 1.398225 |
| C57 | H58 | 1.100809 |
| C57 | C60 | 1.415819 |
| C60 | C61 | 1.501743 |
| C61 | C73 | 1.409461 |
| C61 | C62 | 1.424861 |
| C62 | C67 | 1.408882 |
| C62 | C63 | 1.504310 |
| C63 | H66 | 1.106975 |
| C63 | H64 | 1.107879 |
| C63 | H65 | 1.110001 |
| C67 | H68 | 1.101532 |
| C67 | C69 | 1.404485 |
| C69 | H72 | 1.100908 |
| C69 | C70 | 1.401859 |
| C70 | C73 | 1.402890 |
| C70 | H71 | 1.100642 |
| C73 | H74 | 1.096787 |
Solvation input
| CPCM Dielectric | -0.01576653Eh |
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 | -1819.51426465 | Eh |
| Nuclear Repulsion | 4620.30070449 | Eh |
| Electronic Energy | -6439.81496914 | Eh |
| One Electron Energy | -11736.88521602 | Eh |
| Two Electron Energy | 5297.07024688 | Eh |
| Potential Energy | -3553.32948287 | Eh |
| Kinetic Energy | 1733.81521822 | Eh |
| Virial Ratio | 2.04942802 | |
| MP2 Energy | -1822.44542745 | Eh |
| Dispersion correction | -0.074170857 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.66862 | -7.93572 | 0.73291 |
| y | -73.97730 | 72.07972 | -1.89758 |
| z | 74.70480 | -72.85896 | 1.84584 |
| μ [Debye] | 6.98189 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1819.51426465 | Eh |
| CPCM Dielectric | -0.01576653 | Eh |
| Nuclear Repulsion | 4620.30070449 | Eh |
| MP2 Energy | -1822.44542745 | Eh |
| Dispersion correction | -0.074170857 | Eh |
Report data
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