GENERAL INFO
| Title: | /9c-etjohnphos/9c-etjohnphos-20-ts-t3-t4 9c-etjohnphos-20-ts-t3-t4-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/543 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C26H29O2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.938256 |
| Pd1 | O4 | 2.115084 |
| Pd1 | C7 | 2.212924 |
| Pd1 | O2 | 1.998414 |
| Pd1 | P24 | 2.265071 |
| O2 | H3 | 0.977965 |
| O4 | H6 | 0.982185 |
| O4 | H5 | 1.299642 |
| H5 | C7 | 1.376693 |
| C7 | C9 | 1.435557 |
| C7 | C8 | 1.397989 |
| C8 | C12 | 1.425146 |
| C8 | H19 | 1.101434 |
| C9 | C10 | 1.385335 |
| C9 | H17 | 1.101958 |
| C10 | C11 | 1.427909 |
| C10 | H18 | 1.101972 |
| C11 | C12 | 1.444331 |
| C11 | C16 | 1.425148 |
| C12 | C13 | 1.426674 |
| C13 | C14 | 1.386649 |
| C13 | H22 | 1.101646 |
| C14 | H23 | 1.100606 |
| C14 | C15 | 1.421840 |
| C15 | H20 | 1.100753 |
| C15 | C16 | 1.387758 |
| C16 | H21 | 1.101413 |
| P24 | C25 | 1.844741 |
| P24 | C53 | 1.857977 |
| P24 | C46 | 1.856304 |
| C25 | C26 | 1.419808 |
| C25 | C44 | 1.411344 |
| C26 | C27 | 1.495297 |
| C26 | C38 | 1.410048 |
| C27 | C36 | 1.412641 |
| C27 | C28 | 1.408972 |
| C28 | C30 | 1.405624 |
| C28 | H29 | 1.100696 |
| C30 | C32 | 1.404899 |
| C30 | H31 | 1.100606 |
| C32 | H33 | 1.100372 |
| C32 | C34 | 1.404590 |
| C34 | H35 | 1.100265 |
| C34 | C36 | 1.402660 |
| C36 | H37 | 1.099671 |
| C38 | C40 | 1.401398 |
| C38 | H39 | 1.100637 |
| C40 | C42 | 1.401835 |
| C40 | H41 | 1.100504 |
| C42 | H43 | 1.100494 |
| C42 | C44 | 1.401465 |
| C44 | H45 | 1.099275 |
| C46 | C49 | 1.531349 |
| C46 | H48 | 1.111518 |
| C46 | H47 | 1.108497 |
| C49 | H52 | 1.107401 |
| C49 | H51 | 1.107587 |
| C49 | H50 | 1.109111 |
| C53 | H55 | 1.109324 |
| C53 | H54 | 1.111395 |
| C53 | C56 | 1.529068 |
| C56 | H57 | 1.108956 |
| C56 | H59 | 1.108069 |
| C56 | H58 | 1.108166 |
Solvation input
| CPCM Dielectric | -0.01659327Eh |
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 | -1623.66603296 | Eh |
| Nuclear Repulsion | 3390.47699882 | Eh |
| Electronic Energy | -5014.14303178 | Eh |
| One Electron Energy | -9018.53716978 | Eh |
| Two Electron Energy | 4004.39413801 | Eh |
| Potential Energy | -3162.48855562 | Eh |
| Kinetic Energy | 1538.82252266 | Eh |
| Virial Ratio | 2.05513534 | |
| MP2 Energy | -1626.17270499 | Eh |
| Dispersion correction | -0.055705963 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.05174 | -30.89182 | 1.15992 |
| y | 10.11411 | -11.19264 | -1.07853 |
| z | -5.66297 | 6.03532 | 0.37235 |
| μ [Debye] | 4.13561 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1623.66603296 | Eh |
| CPCM Dielectric | -0.01659327 | Eh |
| Nuclear Repulsion | 3390.47699882 | Eh |
| MP2 Energy | -1626.17270499 | Eh |
| Dispersion correction | -0.055705963 | Eh |
Report data
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