GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome11-c4/3e-pcy3-6ome11-c4-orcasp 3e_pcy3_6ome11_c4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5730 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H45O3PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 1.988910 |
| Pd1 | O4 | 2.039440 |
| Pd1 | P23 | 2.325221 |
| Pd1 | C8 | 2.253850 |
| Pd1 | C7 | 2.262102 |
| O2 | H3 | 0.987731 |
| O4 | H5 | 0.978819 |
| H6 | C7 | 1.100454 |
| C7 | C8 | 1.419798 |
| C7 | C9 | 1.438808 |
| C8 | H19 | 1.100134 |
| C8 | C12 | 1.443290 |
| C9 | C10 | 1.377493 |
| C9 | H17 | 1.100239 |
| C10 | C11 | 1.440324 |
| C10 | H18 | 1.101772 |
| C11 | C12 | 1.434154 |
| C11 | C16 | 1.420114 |
| C12 | C13 | 1.420092 |
| C13 | C14 | 1.386566 |
| C13 | H21 | 1.100829 |
| C14 | C15 | 1.422691 |
| C14 | H22 | 1.099440 |
| C15 | C16 | 1.398789 |
| C15 | O75 | 1.360002 |
| C16 | H20 | 1.098476 |
| P23 | C24 | 1.865019 |
| P23 | C58 | 1.879014 |
| P23 | C41 | 1.886683 |
| C24 | H37 | 1.112213 |
| C24 | C25 | 1.541760 |
| C24 | C38 | 1.536950 |
| C25 | H35 | 1.108802 |
| C25 | H36 | 1.110045 |
| C25 | C26 | 1.534506 |
| C26 | H27 | 1.110452 |
| C26 | H28 | 1.112517 |
| C26 | C29 | 1.534602 |
| C29 | H30 | 1.110432 |
| C29 | C32 | 1.534359 |
| C29 | H31 | 1.114099 |
| C32 | C38 | 1.537473 |
| C32 | H33 | 1.113036 |
| C32 | H34 | 1.110670 |
| C38 | H40 | 1.110174 |
| C38 | H39 | 1.112402 |
| C41 | C54 | 1.543548 |
| C41 | H57 | 1.112318 |
| C41 | C42 | 1.541917 |
| C42 | C45 | 1.534870 |
| C42 | H43 | 1.110027 |
| C42 | H44 | 1.109245 |
| C45 | C47 | 1.530191 |
| C45 | H46 | 1.110376 |
| C45 | H53 | 1.109808 |
| C47 | H48 | 1.113650 |
| C47 | H49 | 1.110544 |
| C47 | C50 | 1.531413 |
| C50 | H51 | 1.110404 |
| C50 | H52 | 1.113782 |
| C50 | C54 | 1.535815 |
| C54 | H56 | 1.107904 |
| C54 | H55 | 1.110912 |
| C58 | C72 | 1.541310 |
| C58 | H71 | 1.111997 |
| C58 | C59 | 1.539666 |
| C59 | H60 | 1.109089 |
| C59 | H61 | 1.110315 |
| C59 | C62 | 1.535107 |
| C62 | C65 | 1.532730 |
| C62 | H63 | 1.110206 |
| C62 | H64 | 1.114394 |
| C65 | H70 | 1.110357 |
| C65 | C67 | 1.532712 |
| C65 | H66 | 1.112990 |
| C67 | H69 | 1.110575 |
| C67 | H68 | 1.113934 |
| C67 | C72 | 1.533599 |
| C72 | H73 | 1.112561 |
| C72 | H74 | 1.110913 |
| O75 | C76 | 1.415565 |
| C76 | H77 | 1.113156 |
| C76 | H78 | 1.113117 |
| C76 | H79 | 1.105543 |
Solvation input
| CPCM Dielectric | -0.01495431Eh |
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 | -1822.20834783 | Eh |
| Nuclear Repulsion | 4615.67682020 | Eh |
| Electronic Energy | -6437.88516803 | Eh |
| One Electron Energy | -11732.97309057 | Eh |
| Two Electron Energy | 5295.08792254 | Eh |
| Potential Energy | -3558.79087641 | Eh |
| Kinetic Energy | 1736.58252858 | Eh |
| Virial Ratio | 2.04930708 | |
| MP2 Energy | -1825.1525869 | Eh |
| Dispersion correction | -0.069653843 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.81374 | 25.53926 | -2.27448 |
| y | -157.33844 | 154.13755 | -3.20089 |
| z | -56.63930 | 56.23713 | -0.40217 |
| μ [Debye] | 10.03309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1822.20834783 | Eh |
| CPCM Dielectric | -0.01495431 | Eh |
| Nuclear Repulsion | 4615.6768202 | Eh |
| MP2 Energy | -1825.1525869 | Eh |
| Dispersion correction | -0.069653843 | Eh |
Report data
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