GENERAL INFO
| Title: | /3d-cyjohnphos/3d-cyjohnphos-09-c3 3d-cyjohnphos-09-c3-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1358 |
| 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 | C7 | 1.978356 |
| Pd1 | O4 | 2.060443 |
| Pd1 | P24 | 2.275842 |
| Pd1 | O2 | 2.266268 |
| O2 | H3 | 0.981509 |
| O2 | H6 | 1.041319 |
| O4 | H5 | 0.975909 |
| C7 | C9 | 1.432255 |
| C7 | C8 | 1.392254 |
| C8 | C12 | 1.427546 |
| C8 | H19 | 1.100883 |
| C9 | C10 | 1.388730 |
| C9 | H17 | 1.100204 |
| C10 | H18 | 1.102236 |
| C10 | C11 | 1.425043 |
| C11 | C16 | 1.425494 |
| C11 | C12 | 1.443093 |
| C12 | C13 | 1.426920 |
| C13 | H22 | 1.101711 |
| C13 | C14 | 1.387203 |
| C14 | C15 | 1.421862 |
| C14 | H23 | 1.100866 |
| C15 | C16 | 1.387570 |
| C15 | H20 | 1.100617 |
| C16 | H21 | 1.101739 |
| P24 | C46 | 1.873840 |
| P24 | C25 | 1.861612 |
| P24 | C63 | 1.876792 |
| C25 | C34 | 1.423709 |
| C25 | C26 | 1.414906 |
| C26 | H27 | 1.098512 |
| C26 | C28 | 1.399623 |
| C28 | H29 | 1.100384 |
| C28 | C30 | 1.402147 |
| C30 | H33 | 1.100495 |
| C30 | C31 | 1.398095 |
| C31 | C34 | 1.415956 |
| C31 | H32 | 1.100463 |
| C34 | C35 | 1.488476 |
| C35 | C44 | 1.413923 |
| C35 | C36 | 1.412000 |
| C36 | C38 | 1.404266 |
| C36 | H37 | 1.098662 |
| C38 | C40 | 1.401147 |
| C38 | H39 | 1.099694 |
| C40 | H41 | 1.099632 |
| C40 | C42 | 1.405163 |
| C42 | C44 | 1.404988 |
| C42 | H43 | 1.100667 |
| C44 | H45 | 1.101048 |
| C46 | C47 | 1.539288 |
| C46 | C60 | 1.539885 |
| C46 | H59 | 1.113156 |
| C47 | C48 | 1.534626 |
| C47 | H58 | 1.113876 |
| C47 | H57 | 1.110356 |
| C48 | H49 | 1.110245 |
| C48 | H50 | 1.113752 |
| C48 | C51 | 1.533254 |
| C51 | H53 | 1.112971 |
| C51 | H52 | 1.110266 |
| C51 | C54 | 1.533575 |
| C54 | H56 | 1.110173 |
| C54 | C60 | 1.534926 |
| C54 | H55 | 1.114018 |
| C60 | H62 | 1.109615 |
| C60 | H61 | 1.111706 |
| C63 | H76 | 1.111802 |
| C63 | C64 | 1.536980 |
| C63 | C77 | 1.538862 |
| C64 | H75 | 1.111257 |
| C64 | C65 | 1.538302 |
| C64 | H74 | 1.109450 |
| C65 | H67 | 1.112994 |
| C65 | C68 | 1.534024 |
| C65 | H66 | 1.110435 |
| C68 | H70 | 1.113741 |
| C68 | C71 | 1.533430 |
| C68 | H69 | 1.110158 |
| C71 | H72 | 1.112393 |
| C71 | H73 | 1.110112 |
| C71 | C77 | 1.534704 |
| C77 | H78 | 1.112948 |
| C77 | H79 | 1.107660 |
Solvation input
| CPCM Dielectric | -0.01681004Eh |
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 | -1934.78044010 | Eh |
| Nuclear Repulsion | 5110.73604831 | Eh |
| Electronic Energy | -7045.51648841 | Eh |
| One Electron Energy | -12870.93291781 | Eh |
| Two Electron Energy | 5825.41642940 | Eh |
| Potential Energy | -3783.37886678 | Eh |
| Kinetic Energy | 1848.59842667 | Eh |
| Virial Ratio | 2.04662019 | |
| MP2 Energy | -1937.91322035 | Eh |
| Dispersion correction | -0.077592354 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.79765 | 17.15470 | 1.35705 |
| y | 99.42112 | -97.51856 | 1.90257 |
| z | -70.34313 | 68.89876 | -1.44437 |
| μ [Debye] | 6.98303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1934.7804401 | Eh |
| CPCM Dielectric | -0.01681004 | Eh |
| Nuclear Repulsion | 5110.73604831 | Eh |
| MP2 Energy | -1937.91322035 | Eh |
| Dispersion correction | -0.077592354 | Eh |
Report data
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