GENERAL INFO
| Title: | /3t-tbujohnphos/3t-tbujohnphos-6cn04-ts-c1-c2/3t-tbujohnphos-6cn04-ts-c1-c2-orcasp 3t_tbujohnphos_6cn04_ts_c1_c2 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5372 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C31H37BNO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.135795 |
| Pd1 | C9 | 2.210228 |
| Pd1 | O2 | 2.013875 |
| Pd1 | P27 | 2.289832 |
| O2 | H3 | 0.979404 |
| O4 | B7 | 1.517097 |
| O4 | H6 | 0.979012 |
| O5 | H25 | 0.973682 |
| O5 | B7 | 1.427899 |
| B7 | O8 | 1.420441 |
| B7 | C9 | 1.840949 |
| O8 | H26 | 0.971699 |
| C9 | C10 | 1.398668 |
| C9 | C11 | 1.444192 |
| C10 | H21 | 1.098378 |
| C10 | C14 | 1.420362 |
| C11 | H19 | 1.102595 |
| C11 | C12 | 1.382777 |
| C12 | C13 | 1.431026 |
| C12 | H20 | 1.101479 |
| C13 | C18 | 1.417868 |
| C13 | C14 | 1.443072 |
| C14 | C15 | 1.427015 |
| C15 | C16 | 1.383755 |
| C15 | H23 | 1.101022 |
| C16 | H24 | 1.099140 |
| C16 | C17 | 1.432333 |
| C17 | C18 | 1.400787 |
| C17 | C75 | 1.433494 |
| C18 | H22 | 1.100063 |
| P27 | C49 | 1.931285 |
| P27 | C28 | 1.878824 |
| P27 | C62 | 1.914871 |
| C28 | C47 | 1.420037 |
| C28 | C29 | 1.425669 |
| C29 | C41 | 1.417240 |
| C29 | C30 | 1.498784 |
| C30 | C39 | 1.410539 |
| C30 | C31 | 1.411282 |
| C31 | H38 | 1.100525 |
| C31 | C32 | 1.402903 |
| C32 | C34 | 1.403545 |
| C32 | H33 | 1.100630 |
| C34 | H35 | 1.100440 |
| C34 | C36 | 1.403499 |
| C36 | H37 | 1.100598 |
| C36 | C39 | 1.403619 |
| C39 | H40 | 1.098502 |
| C41 | H42 | 1.100560 |
| C41 | C43 | 1.398817 |
| C43 | H46 | 1.100583 |
| C43 | C44 | 1.400240 |
| C44 | C47 | 1.398408 |
| C44 | H45 | 1.099969 |
| C47 | H48 | 1.102800 |
| C49 | C50 | 1.540808 |
| C49 | C58 | 1.536282 |
| C49 | C54 | 1.538751 |
| C50 | H52 | 1.110779 |
| C50 | H51 | 1.105760 |
| C50 | H53 | 1.106822 |
| C54 | H56 | 1.110684 |
| C54 | H57 | 1.106358 |
| C54 | H55 | 1.106637 |
| C58 | H60 | 1.110726 |
| C58 | H61 | 1.107429 |
| C58 | H59 | 1.105318 |
| C62 | C67 | 1.535359 |
| C62 | C71 | 1.545598 |
| C62 | C63 | 1.534189 |
| C63 | H66 | 1.110518 |
| C63 | H64 | 1.102742 |
| C63 | H65 | 1.101370 |
| C67 | H69 | 1.110497 |
| C67 | H70 | 1.106116 |
| C67 | H68 | 1.102789 |
| C71 | H73 | 1.110359 |
| C71 | H74 | 1.108913 |
| C71 | H72 | 1.104351 |
| C75 | N76 | 1.174711 |
Solvation input
| CPCM Dielectric | -0.01953907Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| B | 1.9200 |
| C | 1.8500 |
| P | 2.1200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2048.00814164 | Eh |
| Nuclear Repulsion | 5378.17251551 | Eh |
| Electronic Energy | -7426.18065715 | Eh |
| One Electron Energy | -13561.25475795 | Eh |
| Two Electron Energy | 6135.07410081 | Eh |
| Potential Energy | -4009.66808605 | Eh |
| Kinetic Energy | 1961.65994441 | Eh |
| Virial Ratio | 2.04401792 | |
| MP2 Energy | -2051.25461353 | Eh |
| Dispersion correction | -0.078615446 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.42772 | 39.49289 | -1.93483 |
| y | 64.43149 | -63.83829 | 0.59320 |
| z | -154.61215 | 154.30490 | -0.30725 |
| μ [Debye] | 5.20283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2048.00814164 | Eh |
| CPCM Dielectric | -0.01953907 | Eh |
| Nuclear Repulsion | 5378.17251551 | Eh |
| MP2 Energy | -2051.25461353 | Eh |
| Dispersion correction | -0.078615446 | Eh |
Report data
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