GENERAL INFO
| Title: | /3m-cyjohnphos/3m-cyjohnphos-6ome16-t2-h2o/3m-cyjohnphos-6ome16-t2-h2o-orcasp 3m_cyjohnphos_6ome16_t2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5422 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C35H46BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O7 | 1.985532 |
| Pd1 | C12 | 2.033450 |
| Pd1 | O2 | 2.199461 |
| Pd1 | P30 | 2.416674 |
| O2 | H3 | 0.985614 |
| O2 | B4 | 1.408059 |
| B4 | O5 | 1.346031 |
| B4 | O6 | 1.380036 |
| O5 | H28 | 1.007361 |
| O6 | H29 | 0.973522 |
| O7 | H8 | 0.977026 |
| O9 | H10 | 0.979727 |
| O9 | H11 | 1.000428 |
| C12 | C14 | 1.434235 |
| C12 | C13 | 1.392777 |
| C13 | C17 | 1.427150 |
| C13 | H24 | 1.101247 |
| C14 | C15 | 1.389801 |
| C14 | H22 | 1.103582 |
| C15 | H23 | 1.102227 |
| C15 | C16 | 1.427142 |
| C16 | C17 | 1.443777 |
| C16 | C21 | 1.418988 |
| C17 | C18 | 1.423058 |
| C18 | H26 | 1.101800 |
| C18 | C19 | 1.388253 |
| C19 | H27 | 1.098304 |
| C19 | C20 | 1.427220 |
| C20 | C21 | 1.395006 |
| C20 | O86 | 1.365600 |
| C21 | H25 | 1.100162 |
| P30 | C31 | 1.863546 |
| P30 | C52 | 1.876834 |
| P30 | C69 | 1.874316 |
| C31 | C32 | 1.426779 |
| C31 | C50 | 1.414756 |
| C32 | C33 | 1.490047 |
| C32 | C44 | 1.415886 |
| C33 | C34 | 1.417638 |
| C33 | C42 | 1.412189 |
| C34 | C36 | 1.405551 |
| C34 | H35 | 1.100765 |
| C36 | H37 | 1.099926 |
| C36 | C38 | 1.404206 |
| C38 | H39 | 1.100041 |
| C38 | C40 | 1.402992 |
| C40 | C42 | 1.403895 |
| C40 | H41 | 1.099743 |
| C42 | H43 | 1.096234 |
| C44 | C46 | 1.398108 |
| C44 | H45 | 1.100433 |
| C46 | H49 | 1.100456 |
| C46 | C47 | 1.401559 |
| C47 | C50 | 1.400018 |
| C47 | H48 | 1.100441 |
| C50 | H51 | 1.098380 |
| C52 | H65 | 1.112686 |
| C52 | C66 | 1.541086 |
| C52 | C53 | 1.540512 |
| C53 | H63 | 1.110421 |
| C53 | H64 | 1.109216 |
| C53 | C54 | 1.534097 |
| C54 | H55 | 1.110161 |
| C54 | H56 | 1.114069 |
| C54 | C57 | 1.533437 |
| C57 | H58 | 1.110252 |
| C57 | C60 | 1.533014 |
| C57 | H59 | 1.112038 |
| C60 | H61 | 1.114198 |
| C60 | H62 | 1.110105 |
| C60 | C66 | 1.535349 |
| C66 | H67 | 1.110378 |
| C66 | H68 | 1.109013 |
| C69 | H82 | 1.113323 |
| C69 | C83 | 1.535906 |
| C69 | C70 | 1.538084 |
| C70 | H81 | 1.114153 |
| C70 | H80 | 1.107783 |
| C70 | C71 | 1.535384 |
| C71 | H73 | 1.112586 |
| C71 | H72 | 1.110404 |
| C71 | C74 | 1.532737 |
| C74 | C77 | 1.533114 |
| C74 | H76 | 1.113774 |
| C74 | H75 | 1.110390 |
| C77 | C83 | 1.536948 |
| C77 | H79 | 1.110542 |
| C77 | H78 | 1.113051 |
| C83 | H85 | 1.109942 |
| C83 | H84 | 1.111953 |
| O86 | C87 | 1.412409 |
| C87 | H89 | 1.113910 |
| C87 | H88 | 1.113930 |
| C87 | H90 | 1.106207 |
Solvation input
| CPCM Dielectric | -0.01802175Eh |
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 | -2300.91942260 | Eh |
| Nuclear Repulsion | 6381.86709873 | Eh |
| Electronic Energy | -8682.78652134 | Eh |
| One Electron Energy | -15913.15877582 | Eh |
| Two Electron Energy | 7230.37225448 | Eh |
| Potential Energy | -4514.54482889 | Eh |
| Kinetic Energy | 2213.62540629 | Eh |
| Virial Ratio | 2.03943486 | |
| MP2 Energy | -2304.60289669 | Eh |
| Dispersion correction | -0.083919801 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.66297 | 27.28307 | -1.37990 |
| y | -13.33815 | 11.29580 | -2.04235 |
| z | 16.50372 | -16.32276 | 0.18096 |
| μ [Debye] | 6.28193 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2300.9194226 | Eh |
| CPCM Dielectric | -0.01802175 | Eh |
| Nuclear Repulsion | 6381.86709873 | Eh |
| MP2 Energy | -2304.60289669 | Eh |
| Dispersion correction | -0.083919801 | Eh |
Report data
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