GENERAL INFO
| Title: | /3a-pph3/3a-pph3-42-p1/3a-pph3-42-p1-orcasp 3a-pph3-42-p1-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5160 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C46H38OP2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | C4 | 2.025344 |
| Pd1 | O2 | 2.031559 |
| Pd1 | P55 | 2.268144 |
| Pd1 | P21 | 2.403399 |
| O2 | H3 | 0.976989 |
| C4 | C6 | 1.428927 |
| C4 | C5 | 1.391650 |
| C5 | H16 | 1.102376 |
| C5 | C9 | 1.426504 |
| C6 | C7 | 1.389250 |
| C6 | H14 | 1.101761 |
| C7 | C8 | 1.424909 |
| C7 | H15 | 1.102435 |
| C8 | C13 | 1.426129 |
| C8 | C9 | 1.443231 |
| C9 | C10 | 1.426463 |
| C10 | H19 | 1.101495 |
| C10 | C11 | 1.386786 |
| C11 | C12 | 1.422400 |
| C11 | H20 | 1.101002 |
| C12 | H17 | 1.100814 |
| C12 | C13 | 1.387433 |
| C13 | H18 | 1.101891 |
| P21 | C44 | 1.849170 |
| P21 | C33 | 1.841188 |
| P21 | C22 | 1.844843 |
| C22 | C31 | 1.412281 |
| C22 | C23 | 1.409244 |
| C23 | C25 | 1.403070 |
| C23 | H24 | 1.099305 |
| C25 | H26 | 1.100493 |
| C25 | C27 | 1.402961 |
| C27 | H28 | 1.100685 |
| C27 | C29 | 1.403940 |
| C29 | C31 | 1.401469 |
| C29 | H30 | 1.100774 |
| C31 | H32 | 1.098674 |
| C33 | C34 | 1.407774 |
| C33 | C42 | 1.409772 |
| C34 | H35 | 1.100668 |
| C34 | C36 | 1.403714 |
| C36 | C38 | 1.403146 |
| C36 | H37 | 1.100665 |
| C38 | C40 | 1.405630 |
| C38 | H39 | 1.100880 |
| C40 | C42 | 1.401717 |
| C40 | H41 | 1.100779 |
| C42 | H43 | 1.100945 |
| C44 | C53 | 1.412335 |
| C44 | C45 | 1.410944 |
| C45 | H46 | 1.100115 |
| C45 | C47 | 1.403730 |
| C47 | H48 | 1.100983 |
| C47 | C49 | 1.403886 |
| C49 | H50 | 1.101063 |
| C49 | C51 | 1.404498 |
| C51 | H52 | 1.101140 |
| C51 | C53 | 1.403085 |
| C53 | H54 | 1.109540 |
| P55 | C78 | 1.845788 |
| P55 | C56 | 1.844730 |
| P55 | C67 | 1.840200 |
| C56 | C57 | 1.412262 |
| C56 | C65 | 1.406457 |
| C57 | H58 | 1.102097 |
| C57 | C59 | 1.401961 |
| C59 | C61 | 1.403730 |
| C59 | H60 | 1.100600 |
| C61 | C63 | 1.403300 |
| C61 | H62 | 1.100657 |
| C63 | C65 | 1.403316 |
| C63 | H64 | 1.100519 |
| C65 | H66 | 1.098792 |
| C67 | C68 | 1.411102 |
| C67 | C76 | 1.409242 |
| C68 | H69 | 1.100610 |
| C68 | C70 | 1.402481 |
| C70 | C72 | 1.405390 |
| C70 | H71 | 1.100704 |
| C72 | H73 | 1.100745 |
| C72 | C74 | 1.403664 |
| C74 | H75 | 1.100573 |
| C74 | C76 | 1.403567 |
| C76 | H77 | 1.103403 |
| C78 | C87 | 1.411001 |
| C78 | C79 | 1.408049 |
| C79 | C81 | 1.403925 |
| C79 | H80 | 1.099867 |
| C81 | C83 | 1.402371 |
| C81 | H82 | 1.100709 |
| C83 | H84 | 1.100155 |
| C83 | C85 | 1.403939 |
| C85 | C87 | 1.400508 |
| C85 | H86 | 1.100067 |
| C87 | H88 | 1.099558 |
Solvation input
| CPCM Dielectric | -0.02536039Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Pd | 2.0200 |
| O | 2.2940 |
| H | 1.2000 |
| C | 1.8500 |
| P | 2.1200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2654.92892545 | Eh |
| Nuclear Repulsion | 7434.88385607 | Eh |
| Electronic Energy | -10089.81278152 | Eh |
| One Electron Energy | -18493.41768312 | Eh |
| Two Electron Energy | 8403.60490160 | Eh |
| Potential Energy | -5221.43471870 | Eh |
| Kinetic Energy | 2566.50579325 | Eh |
| Virial Ratio | 2.03445273 | |
| MP2 Energy | -2658.78426928 | Eh |
| Dispersion correction | -0.101542640 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.36039 | 12.75549 | -1.60489 |
| y | 73.59670 | -70.30385 | 3.29286 |
| z | -14.69715 | 14.32362 | -0.37353 |
| μ [Debye] | 9.35924 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2654.92892545 | Eh |
| CPCM Dielectric | -0.02536039 | Eh |
| Nuclear Repulsion | 7434.88385607 | Eh |
| MP2 Energy | -2658.78426928 | Eh |
| Dispersion correction | -0.101542640 | Eh |
Report data
This HTML file
