GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-11-c4/3m-cyjohnphos-11-c4-orcasp 3m-cyjohnphos-11-c4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4294 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H41O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.039875 |
| Pd1 | C7 | 2.272196 |
| Pd1 | C8 | 2.265040 |
| Pd1 | P24 | 2.329761 |
| Pd1 | O2 | 1.977340 |
| O2 | H3 | 0.989029 |
| O4 | H5 | 0.978538 |
| H6 | C7 | 1.100408 |
| C7 | C9 | 1.437616 |
| C7 | C8 | 1.419973 |
| C8 | H19 | 1.100426 |
| C8 | C12 | 1.446934 |
| C9 | H17 | 1.100185 |
| C9 | C10 | 1.374989 |
| C10 | H18 | 1.100125 |
| C10 | C11 | 1.438010 |
| C11 | C12 | 1.437623 |
| C11 | C16 | 1.421039 |
| C12 | C13 | 1.417866 |
| C13 | C14 | 1.393212 |
| C13 | H22 | 1.101030 |
| C14 | C15 | 1.415523 |
| C14 | H23 | 1.100444 |
| C15 | H20 | 1.100437 |
| C15 | C16 | 1.392460 |
| C16 | H21 | 1.101306 |
| P24 | C25 | 1.854667 |
| P24 | C46 | 1.879863 |
| P24 | C63 | 1.875412 |
| C25 | C26 | 1.428198 |
| C25 | C44 | 1.410729 |
| C26 | C38 | 1.411912 |
| C26 | C27 | 1.493631 |
| C27 | C28 | 1.409266 |
| C27 | C36 | 1.413675 |
| C28 | H35 | 1.097937 |
| C28 | C29 | 1.401788 |
| C29 | C31 | 1.402125 |
| C29 | H30 | 1.099961 |
| C31 | H32 | 1.100526 |
| C31 | C33 | 1.405021 |
| C33 | H34 | 1.100746 |
| C33 | C36 | 1.401793 |
| C36 | H37 | 1.100933 |
| C38 | C40 | 1.401157 |
| C38 | H39 | 1.100652 |
| C40 | H43 | 1.100484 |
| C40 | C41 | 1.400254 |
| C41 | C44 | 1.401772 |
| C41 | H42 | 1.100694 |
| C44 | H45 | 1.096914 |
| C46 | C47 | 1.539569 |
| C46 | C60 | 1.542222 |
| C46 | H59 | 1.111245 |
| C47 | H57 | 1.106842 |
| C47 | H58 | 1.110597 |
| C47 | C48 | 1.536372 |
| C48 | H50 | 1.112667 |
| C48 | C51 | 1.533700 |
| C48 | H49 | 1.110880 |
| C51 | H52 | 1.110649 |
| C51 | C54 | 1.533255 |
| C51 | H53 | 1.114043 |
| C54 | H55 | 1.112390 |
| C54 | C60 | 1.535258 |
| C54 | H56 | 1.110524 |
| C60 | H61 | 1.111973 |
| C60 | H62 | 1.105849 |
| C63 | H76 | 1.113674 |
| C63 | C77 | 1.540565 |
| C63 | C64 | 1.544921 |
| C64 | H75 | 1.108734 |
| C64 | C65 | 1.534964 |
| C64 | H74 | 1.110021 |
| C65 | H66 | 1.110330 |
| C65 | C68 | 1.533224 |
| C65 | H67 | 1.111088 |
| C68 | H69 | 1.110348 |
| C68 | H70 | 1.113489 |
| C68 | C71 | 1.533139 |
| C71 | H72 | 1.113794 |
| C71 | H73 | 1.110341 |
| C71 | C77 | 1.535286 |
| C77 | H79 | 1.108348 |
| C77 | H78 | 1.109970 |
Solvation input
| CPCM Dielectric | -0.01725569Eh |
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 | -1934.74750285 | Eh |
| Nuclear Repulsion | 5288.58648083 | Eh |
| Electronic Energy | -7223.33398367 | Eh |
| One Electron Energy | -13226.19461226 | Eh |
| Two Electron Energy | 6002.86062859 | Eh |
| Potential Energy | -3783.28447832 | Eh |
| Kinetic Energy | 1848.53697547 | Eh |
| Virial Ratio | 2.04663717 | |
| MP2 Energy | -1937.88975135 | Eh |
| Dispersion correction | -0.080567712 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.36336 | -22.32528 | -0.96192 |
| y | -143.75298 | 141.75170 | -2.00128 |
| z | 57.57020 | -54.80647 | 2.76373 |
| μ [Debye] | 9.01124 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1934.74750285 | Eh |
| CPCM Dielectric | -0.01725569 | Eh |
| Nuclear Repulsion | 5288.58648083 | Eh |
| MP2 Energy | -1937.88975135 | Eh |
| Dispersion correction | -0.080567712 | Eh |
Report data
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