GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-05-c2 9c-etjohnphos-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/573 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H30BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.249409 |
| Pd1 | O4 | 2.080557 |
| Pd1 | C9 | 1.983803 |
| Pd1 | P28 | 2.230602 |
| O2 | H3 | 0.981238 |
| O2 | H6 | 1.025838 |
| O4 | B7 | 1.358638 |
| O5 | B7 | 1.397592 |
| O5 | H26 | 0.973997 |
| B7 | O8 | 1.391938 |
| O8 | H27 | 0.977205 |
| C9 | C11 | 1.430837 |
| C9 | C10 | 1.396395 |
| C10 | H21 | 1.101599 |
| C10 | C14 | 1.428538 |
| C11 | C12 | 1.388241 |
| C11 | H19 | 1.099798 |
| C12 | H20 | 1.102018 |
| C12 | C13 | 1.425048 |
| C13 | C18 | 1.425605 |
| C13 | C14 | 1.443147 |
| C14 | C15 | 1.426833 |
| C15 | H24 | 1.101366 |
| C15 | C16 | 1.386943 |
| C16 | H25 | 1.100790 |
| C16 | C17 | 1.421963 |
| C17 | C18 | 1.387161 |
| C17 | H22 | 1.100601 |
| C18 | H23 | 1.101584 |
| P28 | C50 | 1.851264 |
| P28 | C57 | 1.857182 |
| P28 | C29 | 1.847393 |
| C29 | C30 | 1.423564 |
| C29 | C48 | 1.410936 |
| C30 | C31 | 1.496458 |
| C30 | C42 | 1.409420 |
| C31 | C40 | 1.409943 |
| C31 | C32 | 1.413478 |
| C32 | C33 | 1.404899 |
| C32 | H39 | 1.100177 |
| C33 | C35 | 1.405429 |
| C33 | H34 | 1.100574 |
| C35 | C37 | 1.406233 |
| C35 | H36 | 1.100641 |
| C37 | H38 | 1.100596 |
| C37 | C40 | 1.404889 |
| C40 | H41 | 1.100996 |
| C42 | H43 | 1.100563 |
| C42 | C44 | 1.402069 |
| C44 | H47 | 1.100414 |
| C44 | C45 | 1.401193 |
| C45 | H46 | 1.100355 |
| C45 | C48 | 1.401914 |
| C48 | H49 | 1.098332 |
| C50 | H51 | 1.109892 |
| C50 | H52 | 1.109464 |
| C50 | C53 | 1.529816 |
| C53 | H56 | 1.108159 |
| C53 | H54 | 1.108720 |
| C53 | H55 | 1.108223 |
| C57 | H58 | 1.110100 |
| C57 | C60 | 1.526939 |
| C57 | H59 | 1.107822 |
| C60 | H61 | 1.108916 |
| C60 | H63 | 1.108930 |
| C60 | H62 | 1.108954 |
Solvation input
| CPCM Dielectric | -0.01828436Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1799.40380056 | Eh |
| Nuclear Repulsion | 4056.53864264 | Eh |
| Electronic Energy | -5855.94244320 | Eh |
| One Electron Energy | -10589.89690681 | Eh |
| Two Electron Energy | 4733.95446361 | Eh |
| Potential Energy | -3513.51176087 | Eh |
| Kinetic Energy | 1714.10796032 | Eh |
| Virial Ratio | 2.04976107 | |
| MP2 Energy | -1802.16599484 | Eh |
| Dispersion correction | -0.063169151 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.84822 | 26.37127 | 0.52305 |
| y | -78.77499 | 75.07998 | -3.69501 |
| z | 35.89061 | -36.89493 | -1.00431 |
| μ [Debye] | 9.82310 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1799.40380056 | Eh |
| CPCM Dielectric | -0.01828436 | Eh |
| Nuclear Repulsion | 4056.53864264 | Eh |
| MP2 Energy | -1802.16599484 | Eh |
| Dispersion correction | -0.063169151 | Eh |
Report data
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