GENERAL INFO
| Title: | /3e-pcy3/3e-pcy3-6cn17-ts-t2-t3/3e-pcy3-6cn17-ts-t2-t3-orcasp 3e_pcy3_6cn17_ts_t2_t3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5792 |
| 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 | P30 | 2.389682 |
| Pd1 | C12 | 2.018137 |
| Pd1 | O2 | 2.007231 |
| O2 | H3 | 0.977793 |
| O4 | H6 | 0.989258 |
| O4 | H5 | 0.975727 |
| O7 | H8 | 0.990731 |
| O7 | B9 | 1.362221 |
| B9 | O10 | 1.393120 |
| B9 | O11 | 1.377056 |
| O10 | H28 | 0.974016 |
| O11 | H29 | 0.973796 |
| C12 | C13 | 1.400541 |
| C12 | C14 | 1.433145 |
| C13 | C17 | 1.428664 |
| C13 | H24 | 1.103325 |
| C14 | H22 | 1.101708 |
| C14 | C15 | 1.386263 |
| C15 | C16 | 1.428022 |
| C15 | H23 | 1.102209 |
| C16 | C21 | 1.419514 |
| C16 | C17 | 1.442791 |
| C17 | C18 | 1.427045 |
| C18 | C19 | 1.382960 |
| C18 | H26 | 1.101166 |
| C19 | H27 | 1.099211 |
| C19 | C20 | 1.432402 |
| C20 | C82 | 1.433333 |
| C20 | C21 | 1.399004 |
| C21 | H25 | 1.100215 |
| P30 | C31 | 1.886704 |
| P30 | C65 | 1.872113 |
| P30 | C48 | 1.878366 |
| C31 | C32 | 1.540445 |
| C31 | H44 | 1.114803 |
| C31 | C45 | 1.544458 |
| C32 | H42 | 1.108651 |
| C32 | C33 | 1.535748 |
| C32 | H43 | 1.111250 |
| C33 | C36 | 1.532699 |
| C33 | H35 | 1.114133 |
| C33 | H34 | 1.110391 |
| C36 | H38 | 1.112930 |
| C36 | C39 | 1.532548 |
| C36 | H37 | 1.110320 |
| C39 | H40 | 1.113918 |
| C39 | H41 | 1.110475 |
| C39 | C45 | 1.533445 |
| C45 | H47 | 1.109791 |
| C45 | H46 | 1.112681 |
| C48 | C49 | 1.540580 |
| C48 | H64 | 1.114066 |
| C48 | C61 | 1.540510 |
| C49 | H51 | 1.109087 |
| C49 | C52 | 1.535070 |
| C49 | H50 | 1.110619 |
| C52 | H60 | 1.113599 |
| C52 | C54 | 1.532304 |
| C52 | H53 | 1.110127 |
| C54 | H56 | 1.110090 |
| C54 | C57 | 1.532560 |
| C54 | H55 | 1.111957 |
| C57 | H59 | 1.113503 |
| C57 | H58 | 1.110241 |
| C57 | C61 | 1.535262 |
| C61 | H63 | 1.108550 |
| C61 | H62 | 1.109778 |
| C65 | C79 | 1.536296 |
| C65 | H78 | 1.111762 |
| C65 | C66 | 1.541665 |
| C66 | C69 | 1.534902 |
| C66 | H68 | 1.113016 |
| C66 | H67 | 1.111160 |
| C69 | H71 | 1.112866 |
| C69 | H70 | 1.110448 |
| C69 | C72 | 1.534363 |
| C72 | H73 | 1.113859 |
| C72 | H77 | 1.110193 |
| C72 | C74 | 1.534142 |
| C74 | C79 | 1.536603 |
| C74 | H76 | 1.110401 |
| C74 | H75 | 1.113140 |
| C79 | H80 | 1.112891 |
| C79 | H81 | 1.110739 |
| C82 | N83 | 1.174835 |
Solvation input
| CPCM Dielectric | -0.01746946Eh |
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 | -2051.91223768 | Eh |
| Nuclear Repulsion | 5099.92397405 | Eh |
| Electronic Energy | -7151.83621173 | Eh |
| One Electron Energy | -13013.31954728 | Eh |
| Two Electron Energy | 5861.48333554 | Eh |
| Potential Energy | -4017.65388465 | Eh |
| Kinetic Energy | 1965.74164697 | Eh |
| Virial Ratio | 2.04383617 | |
| MP2 Energy | -2055.17215123 | Eh |
| Dispersion correction | -0.070409518 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 76.78105 | -72.35941 | 4.42163 |
| y | 19.83481 | -18.52894 | 1.30587 |
| z | 1.71442 | -1.65293 | 0.06149 |
| μ [Debye] | 11.71985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2051.91223768 | Eh |
| CPCM Dielectric | -0.01746946 | Eh |
| Nuclear Repulsion | 5099.92397405 | Eh |
| MP2 Energy | -2055.17215123 | Eh |
| Dispersion correction | -0.070409518 | Eh |
Report data
This HTML file
