GENERAL INFO
| Title: | /3g-sphos/3g-sphos-20-ts-t3-t4 3g-sphos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1173 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C36H45O4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.932773 |
| Pd1 | O4 | 2.126287 |
| Pd1 | C7 | 2.202148 |
| Pd1 | O2 | 2.003816 |
| Pd1 | P24 | 2.323510 |
| O2 | H3 | 0.977964 |
| O4 | H5 | 1.317394 |
| O4 | H6 | 0.985009 |
| H5 | C7 | 1.350777 |
| C7 | C9 | 1.433140 |
| C7 | C8 | 1.400404 |
| C8 | C12 | 1.424917 |
| C8 | H19 | 1.102936 |
| C9 | C10 | 1.384900 |
| C9 | H17 | 1.100111 |
| C10 | H18 | 1.102008 |
| C10 | C11 | 1.428443 |
| C11 | C12 | 1.444525 |
| C11 | C16 | 1.424864 |
| C12 | C13 | 1.426741 |
| C13 | C14 | 1.386658 |
| C13 | H22 | 1.101380 |
| C14 | H23 | 1.100559 |
| C14 | C15 | 1.421739 |
| C15 | H20 | 1.100733 |
| C15 | C16 | 1.387902 |
| C16 | H21 | 1.101397 |
| P24 | C25 | 1.885218 |
| P24 | C42 | 1.864172 |
| P24 | C59 | 1.855692 |
| C25 | C39 | 1.536986 |
| C25 | C26 | 1.539660 |
| C25 | H38 | 1.114140 |
| C26 | C27 | 1.534144 |
| C26 | H36 | 1.107466 |
| C26 | H37 | 1.111384 |
| C27 | H28 | 1.111014 |
| C27 | H29 | 1.113223 |
| C27 | C30 | 1.532833 |
| C30 | H32 | 1.113584 |
| C30 | C33 | 1.533330 |
| C30 | H31 | 1.110540 |
| C33 | H35 | 1.110572 |
| C33 | C39 | 1.537400 |
| C33 | H34 | 1.113367 |
| C39 | H41 | 1.109468 |
| C39 | H40 | 1.111610 |
| C42 | H55 | 1.114124 |
| C42 | C43 | 1.540881 |
| C42 | C56 | 1.540151 |
| C43 | H53 | 1.109344 |
| C43 | C44 | 1.534207 |
| C43 | H54 | 1.109241 |
| C44 | H46 | 1.114720 |
| C44 | H45 | 1.110647 |
| C44 | C47 | 1.534307 |
| C47 | H48 | 1.110667 |
| C47 | C50 | 1.534067 |
| C47 | H49 | 1.112520 |
| C50 | H52 | 1.110558 |
| C50 | H51 | 1.114493 |
| C50 | C56 | 1.534945 |
| C56 | H57 | 1.110802 |
| C56 | H58 | 1.110835 |
| C59 | C68 | 1.418300 |
| C59 | C60 | 1.413180 |
| C60 | C61 | 1.401012 |
| C60 | H67 | 1.098921 |
| C61 | H62 | 1.100580 |
| C61 | C63 | 1.402278 |
| C63 | H64 | 1.100610 |
| C63 | C65 | 1.399445 |
| C65 | C68 | 1.410491 |
| C65 | H66 | 1.100039 |
| C68 | C69 | 1.488173 |
| C69 | C70 | 1.418048 |
| C69 | C82 | 1.412865 |
| C70 | O71 | 1.351751 |
| C70 | C76 | 1.413672 |
| O71 | C72 | 1.425352 |
| C72 | H73 | 1.112187 |
| C72 | H74 | 1.112451 |
| C72 | H75 | 1.105497 |
| C76 | C78 | 1.399337 |
| C76 | H77 | 1.096597 |
| C78 | C79 | 1.404781 |
| C78 | H81 | 1.100714 |
| C79 | C82 | 1.414457 |
| C79 | H80 | 1.097195 |
| C82 | O83 | 1.361807 |
| O83 | C84 | 1.415496 |
| C84 | H86 | 1.105724 |
| C84 | H87 | 1.112891 |
| C84 | H85 | 1.112938 |
Solvation input
| CPCM Dielectric | -0.01558891Eh |
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 | -2163.17980838 | Eh |
| Nuclear Repulsion | 6034.88267196 | Eh |
| Electronic Energy | -8198.06248034 | Eh |
| One Electron Energy | -15030.46185285 | Eh |
| Two Electron Energy | 6832.39937251 | Eh |
| Potential Energy | -4239.42865329 | Eh |
| Kinetic Energy | 2076.24884491 | Eh |
| Virial Ratio | 2.04186924 | |
| MP2 Energy | -2166.67822071 | Eh |
| Dispersion correction | -0.081410990 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.13955 | -60.63291 | 0.50663 |
| y | 37.51176 | -37.85102 | -0.33926 |
| z | 10.02803 | -9.75243 | 0.27560 |
| μ [Debye] | 1.70079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2163.17980838 | Eh |
| CPCM Dielectric | -0.01558891 | Eh |
| Nuclear Repulsion | 6034.88267196 | Eh |
| MP2 Energy | -2166.67822071 | Eh |
| Dispersion correction | -0.081410990 | Eh |
Report data
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