GENERAL INFO
| Title: | /9f-pcpr3/9f-pcpr3-45-p1-h2o 9f-pcpr3-45-p1-h2o-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/364 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C28H40O2P2Pd |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pd1 | P48 | 2.275227 |
| Pd1 | C5 | 2.032644 |
| Pd1 | O2 | 2.065799 |
| Pd1 | P23 | 2.427557 |
| O2 | H3 | 0.978038 |
| O4 | H73 | 0.981606 |
| O4 | H22 | 0.999984 |
| C5 | C6 | 1.392367 |
| C5 | C7 | 1.428544 |
| C6 | C10 | 1.428140 |
| C6 | H17 | 1.103317 |
| C7 | H15 | 1.101989 |
| C7 | C8 | 1.389128 |
| C8 | C9 | 1.425174 |
| C8 | H16 | 1.102271 |
| C9 | C14 | 1.425869 |
| C9 | C10 | 1.443488 |
| C10 | C11 | 1.427177 |
| C11 | H20 | 1.101487 |
| C11 | C12 | 1.387289 |
| C12 | H21 | 1.100904 |
| C12 | C13 | 1.422105 |
| C13 | C14 | 1.387400 |
| C13 | H18 | 1.100724 |
| C14 | H19 | 1.101772 |
| P23 | C32 | 1.832083 |
| P23 | C24 | 1.835190 |
| P23 | C40 | 1.844843 |
| C24 | C25 | 1.520350 |
| C24 | C28 | 1.518631 |
| C24 | H31 | 1.103810 |
| C25 | H27 | 1.104109 |
| C25 | C28 | 1.501448 |
| C25 | H26 | 1.101435 |
| C28 | H30 | 1.105753 |
| C28 | H29 | 1.100885 |
| C32 | C34 | 1.515628 |
| C32 | H33 | 1.104889 |
| C32 | C37 | 1.519106 |
| C34 | C37 | 1.504268 |
| C34 | H36 | 1.102083 |
| C34 | H35 | 1.101557 |
| C37 | H39 | 1.103165 |
| C37 | H38 | 1.101652 |
| C40 | C42 | 1.514809 |
| C40 | H41 | 1.102498 |
| C40 | C45 | 1.512071 |
| C42 | H44 | 1.101147 |
| C42 | C45 | 1.507955 |
| C42 | H43 | 1.101955 |
| C45 | H46 | 1.100840 |
| C45 | H47 | 1.101712 |
| P48 | C49 | 1.833862 |
| P48 | C57 | 1.830729 |
| P48 | C65 | 1.837499 |
| C49 | H56 | 1.103296 |
| C49 | C53 | 1.517104 |
| C49 | C50 | 1.510802 |
| C50 | C53 | 1.506238 |
| C50 | H51 | 1.100519 |
| C50 | H52 | 1.099745 |
| C53 | H54 | 1.101620 |
| C53 | H55 | 1.101545 |
| C57 | C62 | 1.516133 |
| C57 | H58 | 1.103568 |
| C57 | C59 | 1.516909 |
| C59 | C62 | 1.500774 |
| C59 | H60 | 1.100813 |
| C59 | H61 | 1.100407 |
| C62 | H64 | 1.100025 |
| C62 | H63 | 1.100711 |
| C65 | H66 | 1.101225 |
| C65 | C70 | 1.512569 |
| C65 | C67 | 1.514431 |
| C67 | H68 | 1.099856 |
| C67 | C70 | 1.508358 |
| C67 | H69 | 1.101491 |
| C70 | H72 | 1.101393 |
| C70 | H71 | 1.102811 |
Solvation input
| CPCM Dielectric | -0.01849977Eh |
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 | -2047.11384148 | Eh |
| Nuclear Repulsion | 4496.80142051 | Eh |
| Electronic Energy | -6543.91526199 | Eh |
| One Electron Energy | -11809.93195596 | Eh |
| Two Electron Energy | 5266.01669397 | Eh |
| Potential Energy | -4008.55350686 | Eh |
| Kinetic Energy | 1961.43966538 | Eh |
| Virial Ratio | 2.04367923 | |
| MP2 Energy | -2049.92102161 | Eh |
| Dispersion correction | -0.069129760 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.81016 | -13.09016 | -2.28000 |
| y | 39.44384 | -36.64925 | 2.79458 |
| z | -16.44128 | 14.52029 | -1.92098 |
| μ [Debye] | 10.38668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2047.11384148 | Eh |
| CPCM Dielectric | -0.01849977 | Eh |
| Nuclear Repulsion | 4496.80142051 | Eh |
| MP2 Energy | -2049.92102161 | Eh |
| Dispersion correction | -0.069129760 | Eh |
Report data
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