GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6cn20-ts-t3-t4/3m-cyjohnphos-6cn20-ts-t3-t4-orcasp 3m_cyjohnphos_6cn20_ts_t3_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5488 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H40NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.939377 |
| Pd1 | O4 | 2.120225 |
| Pd1 | C7 | 2.223177 |
| Pd1 | O2 | 1.998094 |
| Pd1 | P23 | 2.290644 |
| O2 | H3 | 0.977974 |
| O4 | H5 | 1.306069 |
| O4 | H6 | 0.982874 |
| H5 | C7 | 1.368231 |
| C7 | C8 | 1.400590 |
| C7 | C9 | 1.432743 |
| C8 | C12 | 1.423851 |
| C8 | H19 | 1.103017 |
| C9 | H17 | 1.099748 |
| C9 | C10 | 1.385078 |
| C10 | H18 | 1.101602 |
| C10 | C11 | 1.428532 |
| C11 | C12 | 1.444127 |
| C11 | C16 | 1.420223 |
| C12 | C13 | 1.427198 |
| C13 | C14 | 1.382360 |
| C13 | H21 | 1.100975 |
| C14 | H22 | 1.099024 |
| C14 | C15 | 1.432694 |
| C15 | C79 | 1.433852 |
| C15 | C16 | 1.398494 |
| C16 | H20 | 1.100028 |
| P23 | C24 | 1.856921 |
| P23 | C62 | 1.881909 |
| P23 | C45 | 1.870343 |
| C24 | C25 | 1.420910 |
| C24 | C43 | 1.413939 |
| C25 | C37 | 1.415519 |
| C25 | C26 | 1.487594 |
| C26 | C35 | 1.412451 |
| C26 | C27 | 1.413112 |
| C27 | H28 | 1.100964 |
| C27 | C29 | 1.404875 |
| C29 | H30 | 1.100484 |
| C29 | C31 | 1.404670 |
| C31 | H32 | 1.100616 |
| C31 | C33 | 1.403444 |
| C33 | H34 | 1.100046 |
| C33 | C35 | 1.403959 |
| C35 | H36 | 1.098128 |
| C37 | H38 | 1.100509 |
| C37 | C39 | 1.398357 |
| C39 | C41 | 1.403093 |
| C39 | H40 | 1.100457 |
| C41 | H42 | 1.100354 |
| C41 | C43 | 1.399314 |
| C43 | H44 | 1.100940 |
| C45 | C46 | 1.539705 |
| C45 | H58 | 1.115298 |
| C45 | C59 | 1.542867 |
| C46 | H56 | 1.108867 |
| C46 | C47 | 1.535732 |
| C46 | H57 | 1.111225 |
| C47 | C50 | 1.532498 |
| C47 | H49 | 1.114386 |
| C47 | H48 | 1.110339 |
| C50 | H51 | 1.110390 |
| C50 | C53 | 1.532738 |
| C50 | H52 | 1.112346 |
| C53 | H55 | 1.110277 |
| C53 | H54 | 1.114169 |
| C53 | C59 | 1.534073 |
| C59 | H61 | 1.110580 |
| C59 | H60 | 1.110922 |
| C62 | H75 | 1.115679 |
| C62 | C63 | 1.542801 |
| C62 | C76 | 1.543377 |
| C63 | H73 | 1.107909 |
| C63 | H74 | 1.112482 |
| C63 | C64 | 1.535037 |
| C64 | H66 | 1.114135 |
| C64 | C67 | 1.532721 |
| C64 | H65 | 1.110273 |
| C67 | H68 | 1.110312 |
| C67 | H69 | 1.112789 |
| C67 | C70 | 1.532332 |
| C70 | C76 | 1.534513 |
| C70 | H72 | 1.110362 |
| C70 | H71 | 1.113817 |
| C76 | H77 | 1.112799 |
| C76 | H78 | 1.107079 |
| C79 | N80 | 1.174499 |
Solvation input
| CPCM Dielectric | -0.01872249Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2026.73223779 | Eh |
| Nuclear Repulsion | 5240.11253722 | Eh |
| Electronic Energy | -7266.84477501 | Eh |
| One Electron Energy | -13251.18928412 | Eh |
| Two Electron Energy | 5984.34450911 | Eh |
| Potential Energy | -3966.88086099 | Eh |
| Kinetic Energy | 1940.14862320 | Eh |
| Virial Ratio | 2.04462731 | |
| MP2 Energy | -2030.00516781 | Eh |
| Dispersion correction | -0.075737970 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.63157 | -35.58685 | 4.04472 |
| y | -42.47139 | 43.00205 | 0.53066 |
| z | 5.41654 | -5.06246 | 0.35408 |
| μ [Debye] | 10.40795 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2026.73223779 | Eh |
| CPCM Dielectric | -0.01872249 | Eh |
| Nuclear Repulsion | 5240.11253722 | Eh |
| MP2 Energy | -2030.00516781 | Eh |
| Dispersion correction | -0.075737970 | Eh |
Report data
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