GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6ome17-ts-t2-t3/3e-pcy3-6ome17-ts-t2-t3-orcasp 3e_pcy3_6ome17_ts_t2_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5718 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C29H48BO6PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P30 | 2.387222 |
| Pd1 | C12 | 2.020918 |
| Pd1 | O2 | 2.006443 |
| O2 | H3 | 0.977654 |
| O4 | H6 | 0.992499 |
| O4 | H5 | 0.975650 |
| O7 | H8 | 0.991913 |
| O7 | B9 | 1.361991 |
| B9 | O10 | 1.391736 |
| B9 | O11 | 1.378587 |
| O10 | H28 | 0.973753 |
| O11 | H29 | 0.973756 |
| C12 | C13 | 1.398236 |
| C12 | C14 | 1.434078 |
| C13 | H24 | 1.103391 |
| C13 | C17 | 1.431246 |
| C14 | H22 | 1.101930 |
| C14 | C15 | 1.386320 |
| C15 | C16 | 1.429532 |
| C15 | H23 | 1.102320 |
| C16 | C21 | 1.418253 |
| C16 | C17 | 1.443493 |
| C17 | C18 | 1.422047 |
| C18 | C19 | 1.388899 |
| C18 | H26 | 1.101556 |
| C19 | H27 | 1.098257 |
| C19 | C20 | 1.426358 |
| C20 | O82 | 1.364963 |
| C20 | C21 | 1.395724 |
| C21 | H25 | 1.100138 |
| P30 | C31 | 1.887762 |
| P30 | C65 | 1.872965 |
| P30 | C48 | 1.878967 |
| C31 | C45 | 1.544445 |
| C31 | H44 | 1.114965 |
| C31 | C32 | 1.540505 |
| C32 | H43 | 1.111344 |
| C32 | H42 | 1.108721 |
| C32 | C33 | 1.535833 |
| C33 | H35 | 1.114270 |
| C33 | H34 | 1.110515 |
| C33 | C36 | 1.532747 |
| C36 | H37 | 1.110478 |
| C36 | C39 | 1.532611 |
| C36 | H38 | 1.112830 |
| C39 | C45 | 1.533400 |
| C39 | H41 | 1.110568 |
| C39 | H40 | 1.114075 |
| C45 | H47 | 1.109815 |
| C45 | H46 | 1.112622 |
| C48 | C61 | 1.540495 |
| C48 | C49 | 1.540602 |
| C48 | H64 | 1.114109 |
| C49 | H51 | 1.109077 |
| C49 | C52 | 1.535091 |
| C49 | H50 | 1.110746 |
| C52 | H53 | 1.110181 |
| C52 | C54 | 1.532296 |
| C52 | H60 | 1.113699 |
| C54 | H56 | 1.110219 |
| C54 | H55 | 1.111795 |
| C54 | C57 | 1.532533 |
| C57 | C61 | 1.535178 |
| C57 | H59 | 1.113593 |
| C57 | H58 | 1.110287 |
| C61 | H63 | 1.108581 |
| C61 | H62 | 1.109768 |
| C65 | H78 | 1.111883 |
| C65 | C79 | 1.536161 |
| C65 | C66 | 1.541511 |
| C66 | C69 | 1.534779 |
| C66 | H68 | 1.112988 |
| C66 | H67 | 1.111265 |
| C69 | H71 | 1.112902 |
| C69 | H70 | 1.110507 |
| C69 | C72 | 1.534444 |
| C72 | H77 | 1.110321 |
| C72 | H73 | 1.113913 |
| C72 | C74 | 1.534215 |
| C74 | C79 | 1.536641 |
| C74 | H76 | 1.110535 |
| C74 | H75 | 1.113177 |
| C79 | H80 | 1.112916 |
| C79 | H81 | 1.110737 |
| O82 | C83 | 1.412827 |
| C83 | H85 | 1.113790 |
| C83 | H86 | 1.106153 |
| C83 | H84 | 1.113839 |
Solvation input
| CPCM Dielectric | -0.01501215Eh |
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 | -2074.13151412 | Eh |
| Nuclear Repulsion | 5196.21460287 | Eh |
| Electronic Energy | -7270.34611699 | Eh |
| One Electron Energy | -13240.14053309 | Eh |
| Two Electron Energy | 5969.79441610 | Eh |
| Potential Energy | -4062.08169789 | Eh |
| Kinetic Energy | 1987.95018377 | Eh |
| Virial Ratio | 2.04335186 | |
| MP2 Energy | -2077.43033205 | Eh |
| Dispersion correction | -0.070926515 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.90331 | -46.62962 | 1.27369 |
| y | 17.86068 | -16.69975 | 1.16093 |
| z | 8.21244 | -7.42972 | 0.78272 |
| μ [Debye] | 4.81111 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2074.13151412 | Eh |
| CPCM Dielectric | -0.01501215 | Eh |
| Nuclear Repulsion | 5196.21460287 | Eh |
| MP2 Energy | -2077.43033205 | Eh |
| Dispersion correction | -0.070926515 | Eh |
Report data
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