GENERAL INFO
| Title: | /3c-pipr3/3c-pipr3-01-rxt/3c-pipr3-01-rxt-orcasp 3c-pipr3-01-rxt-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5030 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C19H32BO4PPd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | O4 | 2.183860 |
| Pd1 | P28 | 2.220976 |
| Pd1 | O2 | 1.993603 |
| Pd1 | O8 | 2.110110 |
| O2 | H3 | 0.979341 |
| O4 | H6 | 0.976697 |
| O4 | B7 | 1.531000 |
| O5 | B7 | 1.429120 |
| O5 | H26 | 0.970554 |
| B7 | C9 | 1.611894 |
| B7 | O8 | 1.571211 |
| O8 | H27 | 0.978601 |
| C9 | C11 | 1.431613 |
| C9 | C10 | 1.393490 |
| C10 | C14 | 1.425992 |
| C10 | H21 | 1.102294 |
| C11 | C12 | 1.386436 |
| C11 | H19 | 1.102371 |
| C12 | C13 | 1.426472 |
| C12 | H20 | 1.102261 |
| C13 | C18 | 1.425801 |
| C13 | C14 | 1.443394 |
| C14 | C15 | 1.426595 |
| C15 | C16 | 1.387351 |
| C15 | H24 | 1.101738 |
| C16 | H25 | 1.100857 |
| C16 | C17 | 1.421870 |
| C17 | C18 | 1.387562 |
| C17 | H22 | 1.100831 |
| C18 | H23 | 1.101797 |
| P28 | C39 | 1.883998 |
| P28 | C29 | 1.873807 |
| P28 | C49 | 1.873018 |
| C29 | C34 | 1.533975 |
| C29 | H38 | 1.113711 |
| C29 | C30 | 1.534334 |
| C30 | H33 | 1.106053 |
| C30 | H32 | 1.109986 |
| C30 | H31 | 1.107799 |
| C34 | H35 | 1.108670 |
| C34 | H37 | 1.106991 |
| C34 | H36 | 1.109613 |
| C39 | C40 | 1.537703 |
| C39 | H48 | 1.113951 |
| C39 | C44 | 1.534092 |
| C40 | H42 | 1.107904 |
| C40 | H43 | 1.106827 |
| C40 | H41 | 1.110041 |
| C44 | H46 | 1.109856 |
| C44 | H47 | 1.107138 |
| C44 | H45 | 1.107476 |
| C49 | H58 | 1.109834 |
| C49 | C54 | 1.532930 |
| C49 | C50 | 1.535435 |
| C50 | H53 | 1.106930 |
| C50 | H51 | 1.109692 |
| C50 | H52 | 1.106978 |
| C54 | H56 | 1.108876 |
| C54 | H57 | 1.109739 |
| C54 | H55 | 1.108815 |
Solvation input
| CPCM Dielectric | -0.01373490Eh |
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 | -1534.58320945 | Eh |
| Nuclear Repulsion | 3042.05107008 | Eh |
| Electronic Energy | -4576.63427953 | Eh |
| One Electron Energy | -8209.23681076 | Eh |
| Two Electron Energy | 3632.60253123 | Eh |
| Potential Energy | -2984.97828302 | Eh |
| Kinetic Energy | 1450.39507357 | Eh |
| Virial Ratio | 2.05804497 | |
| MP2 Energy | -1536.89874871 | Eh |
| Dispersion correction | -0.050510561 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -63.04882 | 64.11860 | 1.06978 |
| y | -91.40627 | 89.35176 | -2.05451 |
| z | -21.64036 | 22.57980 | 0.93944 |
| μ [Debye] | 6.35346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1534.58320945 | Eh |
| CPCM Dielectric | -0.0137349 | Eh |
| Nuclear Repulsion | 3042.05107008 | Eh |
| MP2 Energy | -1536.89874871 | Eh |
| Dispersion correction | -0.050510561 | Eh |
Report data
This HTML file
