GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn11-c4/3e-pcy3-6cn11-c4-orcasp 3e_pcy3_6cn11_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5804 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H42NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C7 | 2.253679 |
| Pd1 | C8 | 2.234062 |
| Pd1 | P23 | 2.335616 |
| Pd1 | O2 | 1.982065 |
| Pd1 | O4 | 2.039616 |
| O2 | H3 | 0.988071 |
| O4 | H5 | 0.978937 |
| H6 | C7 | 1.100573 |
| C7 | C9 | 1.440098 |
| C7 | C8 | 1.420611 |
| C8 | H19 | 1.099999 |
| C8 | C12 | 1.444740 |
| C9 | H17 | 1.100007 |
| C9 | C10 | 1.376224 |
| C10 | C11 | 1.441161 |
| C10 | H18 | 1.101229 |
| C11 | C16 | 1.414384 |
| C11 | C12 | 1.436525 |
| C12 | C13 | 1.418518 |
| C13 | H21 | 1.100483 |
| C13 | C14 | 1.388652 |
| C14 | H22 | 1.098969 |
| C14 | C15 | 1.425072 |
| C15 | C75 | 1.433410 |
| C15 | C16 | 1.403415 |
| C16 | H20 | 1.099934 |
| P23 | C24 | 1.864224 |
| P23 | C58 | 1.877996 |
| P23 | C41 | 1.886408 |
| C24 | C25 | 1.541917 |
| C24 | H37 | 1.112106 |
| C24 | C38 | 1.537226 |
| C25 | C26 | 1.534593 |
| C25 | H35 | 1.109021 |
| C25 | H36 | 1.109982 |
| C26 | H28 | 1.112541 |
| C26 | C29 | 1.534509 |
| C26 | H27 | 1.110323 |
| C29 | H30 | 1.110257 |
| C29 | C32 | 1.534286 |
| C29 | H31 | 1.113952 |
| C32 | C38 | 1.537403 |
| C32 | H33 | 1.113018 |
| C32 | H34 | 1.110479 |
| C38 | H40 | 1.110109 |
| C38 | H39 | 1.112219 |
| C41 | C54 | 1.544249 |
| C41 | H57 | 1.112258 |
| C41 | C42 | 1.542115 |
| C42 | C45 | 1.534926 |
| C42 | H43 | 1.110003 |
| C42 | H44 | 1.109457 |
| C45 | C47 | 1.530050 |
| C45 | H53 | 1.109952 |
| C45 | H46 | 1.109923 |
| C47 | H48 | 1.113591 |
| C47 | H49 | 1.109820 |
| C47 | C50 | 1.531085 |
| C50 | C54 | 1.535910 |
| C50 | H51 | 1.110246 |
| C50 | H52 | 1.113725 |
| C54 | H56 | 1.107869 |
| C54 | H55 | 1.110735 |
| C58 | C72 | 1.541393 |
| C58 | H71 | 1.111825 |
| C58 | C59 | 1.539447 |
| C59 | H61 | 1.109846 |
| C59 | H60 | 1.109048 |
| C59 | C62 | 1.535184 |
| C62 | H63 | 1.110091 |
| C62 | C65 | 1.532770 |
| C62 | H64 | 1.114256 |
| C65 | H70 | 1.110197 |
| C65 | C67 | 1.532724 |
| C65 | H66 | 1.113011 |
| C67 | H69 | 1.110459 |
| C67 | H68 | 1.113781 |
| C67 | C72 | 1.533779 |
| C72 | H73 | 1.112733 |
| C72 | H74 | 1.110983 |
| C75 | N76 | 1.174405 |
Solvation input
| CPCM Dielectric | -0.01814349Eh |
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 | -1799.98134962 | Eh |
| Nuclear Repulsion | 4501.81233446 | Eh |
| Electronic Energy | -6301.79368409 | Eh |
| One Electron Energy | -11471.38353931 | Eh |
| Two Electron Energy | 5169.58985522 | Eh |
| Potential Energy | -3514.34349543 | Eh |
| Kinetic Energy | 1714.36214581 | Eh |
| Virial Ratio | 2.04994231 | |
| MP2 Energy | -1802.88860071 | Eh |
| Dispersion correction | -0.068940826 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.90956 | 6.84762 | -0.06194 |
| y | -151.84242 | 150.07082 | -1.77161 |
| z | -52.39225 | 53.01483 | 0.62258 |
| μ [Debye] | 4.77563 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.98134962 | Eh |
| CPCM Dielectric | -0.01814349 | Eh |
| Nuclear Repulsion | 4501.81233446 | Eh |
| MP2 Energy | -1802.88860071 | Eh |
| Dispersion correction | -0.068940826 | Eh |
Report data
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