GENERAL INFO
| Title: | /3h-ptbu3/3h-ptbu3-6cn20-ts-t3-t4/3h-ptbu3-6cn20-ts-t3-t4-orcasp 3h_ptbu3_6cn20_ts_t3_t4 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5638 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C23H36NO2PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | H5 | 1.929955 |
| Pd1 | O4 | 2.138209 |
| Pd1 | O2 | 1.986849 |
| Pd1 | C7 | 2.213398 |
| Pd1 | P23 | 2.335949 |
| O2 | H3 | 0.977915 |
| O4 | H5 | 1.299365 |
| O4 | H6 | 0.977582 |
| H5 | C7 | 1.365759 |
| C7 | C9 | 1.433923 |
| C7 | C8 | 1.399470 |
| C8 | H19 | 1.103158 |
| C8 | C12 | 1.424137 |
| C9 | H17 | 1.101485 |
| C9 | C10 | 1.384710 |
| C10 | C11 | 1.428901 |
| C10 | H18 | 1.101440 |
| C11 | C16 | 1.420280 |
| C11 | C12 | 1.444303 |
| C12 | C13 | 1.427156 |
| C13 | C14 | 1.382350 |
| C13 | H21 | 1.100975 |
| C14 | H22 | 1.099011 |
| C14 | C15 | 1.432571 |
| C15 | C63 | 1.433953 |
| C15 | C16 | 1.398413 |
| C16 | H20 | 1.099976 |
| P23 | C37 | 1.940265 |
| P23 | C24 | 1.937172 |
| P23 | C50 | 1.941424 |
| C24 | C33 | 1.539578 |
| C24 | C29 | 1.543197 |
| C24 | C25 | 1.546503 |
| C25 | H28 | 1.108561 |
| C25 | H27 | 1.102331 |
| C25 | H26 | 1.111228 |
| C29 | H31 | 1.105778 |
| C29 | H32 | 1.110646 |
| C29 | H30 | 1.107616 |
| C33 | H36 | 1.106570 |
| C33 | H34 | 1.104891 |
| C33 | H35 | 1.111056 |
| C37 | C46 | 1.539803 |
| C37 | C38 | 1.540533 |
| C37 | C42 | 1.542257 |
| C38 | H39 | 1.110691 |
| C38 | H41 | 1.104616 |
| C38 | H40 | 1.108007 |
| C42 | H44 | 1.110848 |
| C42 | H45 | 1.102617 |
| C42 | H43 | 1.108499 |
| C46 | H47 | 1.105444 |
| C46 | H48 | 1.111273 |
| C46 | H49 | 1.104772 |
| C50 | C55 | 1.542587 |
| C50 | C51 | 1.546155 |
| C50 | C59 | 1.538285 |
| C51 | H52 | 1.102848 |
| C51 | H53 | 1.111073 |
| C51 | H54 | 1.108866 |
| C55 | H58 | 1.110808 |
| C55 | H57 | 1.106039 |
| C55 | H56 | 1.108274 |
| C59 | H60 | 1.105703 |
| C59 | H61 | 1.111106 |
| C59 | H62 | 1.105898 |
| C63 | N64 | 1.174488 |
Solvation input
| CPCM Dielectric | -0.01665768Eh |
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 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1568.38535243 | Eh |
| Nuclear Repulsion | 3222.17137011 | Eh |
| Electronic Energy | -4790.55672253 | Eh |
| One Electron Energy | -8605.64220124 | Eh |
| Two Electron Energy | 3815.08547871 | Eh |
| Potential Energy | -3052.16109724 | Eh |
| Kinetic Energy | 1483.77574482 | Eh |
| Virial Ratio | 2.05702318 | |
| MP2 Energy | -1570.85298061 | Eh |
| Dispersion correction | -0.055818580 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.01005 | -27.06033 | 3.94972 |
| y | 1.90094 | -0.66861 | 1.23233 |
| z | -31.03403 | 31.38669 | 0.35267 |
| μ [Debye] | 10.55482 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1568.38535243 | Eh |
| CPCM Dielectric | -0.01665768 | Eh |
| Nuclear Repulsion | 3222.17137011 | Eh |
| MP2 Energy | -1570.85298061 | Eh |
| Dispersion correction | -0.055818580 | Eh |
Report data
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