GENERAL INFO
| Title: | /2i-ptbu2cy/2i-ptbu2cy-05-c2 2i-ptbu2cy-05-c2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1710 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C24H40BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O2 | 2.153736 |
| Pd1 | O7 | 2.203516 |
| Pd1 | P28 | 2.268523 |
| Pd1 | C9 | 1.975524 |
| O2 | H3 | 0.976701 |
| O2 | B4 | 1.548860 |
| B4 | O6 | 1.439565 |
| B4 | O7 | 1.537872 |
| B4 | O5 | 1.431651 |
| O5 | H27 | 0.971624 |
| O6 | H26 | 0.972146 |
| O7 | H8 | 0.976638 |
| C9 | C11 | 1.433404 |
| C9 | C10 | 1.392078 |
| C10 | C14 | 1.428772 |
| C10 | H21 | 1.101168 |
| C11 | C12 | 1.387904 |
| C11 | H19 | 1.102366 |
| C12 | H20 | 1.102024 |
| C12 | C13 | 1.425683 |
| C13 | C18 | 1.425173 |
| C13 | C14 | 1.442730 |
| C14 | C15 | 1.426611 |
| C15 | C16 | 1.387490 |
| C15 | H24 | 1.101701 |
| C16 | C17 | 1.421509 |
| C16 | H25 | 1.100826 |
| C17 | H22 | 1.100561 |
| C17 | C18 | 1.387633 |
| C18 | H23 | 1.101599 |
| P28 | C29 | 1.923580 |
| P28 | C42 | 1.921259 |
| P28 | C55 | 1.883187 |
| C29 | C38 | 1.539099 |
| C29 | C30 | 1.542174 |
| C29 | C34 | 1.542873 |
| C30 | H33 | 1.110313 |
| C30 | H32 | 1.107989 |
| C30 | H31 | 1.105872 |
| C34 | H37 | 1.110680 |
| C34 | H35 | 1.108879 |
| C34 | H36 | 1.104358 |
| C38 | H41 | 1.105065 |
| C38 | H39 | 1.106275 |
| C38 | H40 | 1.111126 |
| C42 | C51 | 1.538063 |
| C42 | C43 | 1.539944 |
| C42 | C47 | 1.545281 |
| C43 | H46 | 1.106573 |
| C43 | H44 | 1.110816 |
| C43 | H45 | 1.107425 |
| C47 | H48 | 1.109072 |
| C47 | H49 | 1.104842 |
| C47 | H50 | 1.111175 |
| C51 | H52 | 1.106252 |
| C51 | H53 | 1.106364 |
| C51 | H54 | 1.110940 |
| C55 | H71 | 1.112605 |
| C55 | C56 | 1.541947 |
| C55 | C68 | 1.542440 |
| C56 | H58 | 1.109787 |
| C56 | H57 | 1.106090 |
| C56 | C59 | 1.538951 |
| C59 | H67 | 1.113386 |
| C59 | H60 | 1.110430 |
| C59 | C61 | 1.532726 |
| C61 | C64 | 1.532571 |
| C61 | H63 | 1.110108 |
| C61 | H62 | 1.113720 |
| C64 | H66 | 1.112321 |
| C64 | H65 | 1.109973 |
| C64 | C68 | 1.534314 |
| C68 | H70 | 1.105634 |
| C68 | H69 | 1.111683 |
Solvation input
| CPCM Dielectric | -0.01518238Eh |
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 | -1729.31502159 | Eh |
| Nuclear Repulsion | 4017.84112193 | Eh |
| Electronic Energy | -5747.15614351 | Eh |
| One Electron Energy | -10417.98238888 | Eh |
| Two Electron Energy | 4670.82624536 | Eh |
| Potential Energy | -3373.59348752 | Eh |
| Kinetic Energy | 1644.27846593 | Eh |
| Virial Ratio | 2.05171664 | |
| MP2 Energy | -1732.03246257 | Eh |
| Dispersion correction | -0.064471636 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.82763 | -58.67464 | 0.15298 |
| y | -113.96964 | 111.10748 | -2.86216 |
| z | 10.92448 | -11.18032 | -0.25585 |
| μ [Debye] | 7.31439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1729.31502159 | Eh |
| CPCM Dielectric | -0.01518238 | Eh |
| Nuclear Repulsion | 4017.84112193 | Eh |
| MP2 Energy | -1732.03246257 | Eh |
| Dispersion correction | -0.064471636 | Eh |
Report data
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