GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn06-c2-h2o/3e-pcy3-6cn06-c2-h2o-orcasp 3e_pcy3_6cn06_c2_h2o |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5814 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H45BNO5PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.170186 |
| Pd1 | C12 | 1.971625 |
| Pd1 | O7 | 2.192663 |
| Pd1 | P30 | 2.242516 |
| O2 | B4 | 1.531798 |
| O2 | H3 | 0.976381 |
| B4 | O5 | 1.427350 |
| B4 | O6 | 1.460187 |
| B4 | O7 | 1.533084 |
| O5 | H28 | 0.971389 |
| O6 | H29 | 0.973001 |
| O7 | H8 | 0.975785 |
| O9 | H11 | 0.976490 |
| O9 | H10 | 0.993762 |
| C12 | C13 | 1.396974 |
| C12 | C14 | 1.430391 |
| C13 | H24 | 1.101909 |
| C13 | C17 | 1.424493 |
| C14 | H22 | 1.099909 |
| C14 | C15 | 1.387579 |
| C15 | H23 | 1.101726 |
| C15 | C16 | 1.426338 |
| C16 | C21 | 1.419518 |
| C16 | C17 | 1.443370 |
| C17 | C18 | 1.428171 |
| C18 | C19 | 1.382384 |
| C18 | H26 | 1.101264 |
| C19 | H27 | 1.099166 |
| C19 | C20 | 1.433053 |
| C20 | C21 | 1.398739 |
| C20 | C82 | 1.433194 |
| C21 | H25 | 1.100180 |
| P30 | C48 | 1.859552 |
| P30 | C31 | 1.878108 |
| P30 | C65 | 1.869351 |
| C31 | C45 | 1.539536 |
| C31 | H44 | 1.114027 |
| C31 | C32 | 1.540958 |
| C32 | H42 | 1.110162 |
| C32 | C33 | 1.534090 |
| C32 | H43 | 1.111151 |
| C33 | H35 | 1.113352 |
| C33 | H34 | 1.109880 |
| C33 | C36 | 1.533649 |
| C36 | H37 | 1.109884 |
| C36 | C39 | 1.533568 |
| C36 | H38 | 1.113429 |
| C39 | C45 | 1.538107 |
| C39 | H40 | 1.113031 |
| C39 | H41 | 1.110123 |
| C45 | H47 | 1.108523 |
| C45 | H46 | 1.111703 |
| C48 | C49 | 1.541481 |
| C48 | C61 | 1.538982 |
| C48 | H64 | 1.115040 |
| C49 | C52 | 1.534311 |
| C49 | H51 | 1.110866 |
| C49 | H50 | 1.109642 |
| C52 | H53 | 1.109583 |
| C52 | H60 | 1.113890 |
| C52 | C54 | 1.535042 |
| C54 | H56 | 1.110137 |
| C54 | H55 | 1.113575 |
| C54 | C57 | 1.534864 |
| C57 | C61 | 1.537667 |
| C57 | H59 | 1.113353 |
| C57 | H58 | 1.110298 |
| C61 | H62 | 1.112256 |
| C61 | H63 | 1.109813 |
| C65 | C66 | 1.542132 |
| C65 | C79 | 1.541080 |
| C65 | H78 | 1.113311 |
| C66 | H68 | 1.111518 |
| C66 | C69 | 1.534057 |
| C66 | H67 | 1.110472 |
| C69 | H70 | 1.110015 |
| C69 | H71 | 1.113594 |
| C69 | C72 | 1.532739 |
| C72 | H73 | 1.113419 |
| C72 | H77 | 1.109881 |
| C72 | C74 | 1.532660 |
| C74 | C79 | 1.535474 |
| C74 | H75 | 1.113815 |
| C74 | H76 | 1.109777 |
| C79 | H80 | 1.108072 |
| C79 | H81 | 1.108714 |
| C82 | N83 | 1.174843 |
Solvation input
| CPCM Dielectric | -0.01928816Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2051.96501762 | Eh |
| Nuclear Repulsion | 5258.20338900 | Eh |
| Electronic Energy | -7310.16840662 | Eh |
| One Electron Energy | -13328.83351418 | Eh |
| Two Electron Energy | 6018.66510756 | Eh |
| Potential Energy | -4017.68009266 | Eh |
| Kinetic Energy | 1965.71507504 | Eh |
| Virial Ratio | 2.04387713 | |
| MP2 Energy | -2055.23460756 | Eh |
| Dispersion correction | -0.073532275 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.34045 | -34.45007 | 3.89039 |
| y | -92.70935 | 90.77047 | -1.93888 |
| z | -76.80665 | 77.67588 | 0.86923 |
| μ [Debye] | 11.26735 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2051.96501762 | Eh |
| CPCM Dielectric | -0.01928816 | Eh |
| Nuclear Repulsion | 5258.203389 | Eh |
| MP2 Energy | -2055.23460756 | Eh |
| Dispersion correction | -0.073532275 | Eh |
Report data
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