GENERAL INFO
| Title: | /PS-tetramer/PS-tetramer-opt PS_tetramer_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5917 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C33H36 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.528849 |
| C1 | H67 | 1.101752 |
| C1 | H68 | 1.101601 |
| C1 | H69 | 1.100325 |
| H2 | C3 | 1.093219 |
| C3 | C7 | 1.391443 |
| C3 | C8 | 1.400631 |
| C4 | C6 | 1.533542 |
| C4 | H17 | 1.104267 |
| C4 | C8 | 1.512819 |
| H5 | C7 | 1.092957 |
| C6 | C52 | 1.536321 |
| C6 | H16 | 1.104071 |
| C6 | H15 | 1.103490 |
| C7 | C9 | 1.395836 |
| C8 | C10 | 1.397445 |
| C9 | H11 | 1.092913 |
| C9 | C12 | 1.392620 |
| C10 | H13 | 1.094229 |
| C10 | C12 | 1.395322 |
| C12 | H14 | 1.093231 |
| H18 | C21 | 1.093948 |
| H19 | C25 | 1.102476 |
| H20 | C23 | 1.093376 |
| C21 | C23 | 1.393110 |
| C21 | C27 | 1.400994 |
| H22 | C28 | 1.104297 |
| C23 | C34 | 1.395182 |
| H24 | C30 | 1.101962 |
| C25 | C51 | 1.535003 |
| C25 | C32 | 1.535816 |
| C25 | C27 | 1.513528 |
| H26 | C33 | 1.093901 |
| C27 | C38 | 1.397784 |
| C28 | C32 | 1.533787 |
| C28 | C30 | 1.527973 |
| C28 | C35 | 1.512737 |
| H29 | C32 | 1.101990 |
| C30 | H36 | 1.100343 |
| C30 | H31 | 1.101821 |
| C32 | H41 | 1.104000 |
| C33 | C35 | 1.397563 |
| C33 | C40 | 1.395067 |
| C34 | C42 | 1.393931 |
| C34 | H37 | 1.092983 |
| C35 | C43 | 1.400719 |
| C38 | C42 | 1.393774 |
| C38 | H44 | 1.093145 |
| H39 | C40 | 1.093240 |
| C40 | C45 | 1.392641 |
| C42 | H47 | 1.093078 |
| C43 | H46 | 1.093269 |
| C43 | C48 | 1.391549 |
| C45 | H49 | 1.092748 |
| C45 | C48 | 1.395778 |
| C48 | H50 | 1.093046 |
| C51 | H65 | 1.103970 |
| C51 | H66 | 1.103552 |
| C51 | C52 | 1.538257 |
| C52 | H53 | 1.103635 |
| C52 | C54 | 1.513347 |
| C54 | C63 | 1.400779 |
| C54 | C55 | 1.397382 |
| C55 | C57 | 1.394240 |
| C55 | H56 | 1.093141 |
| C57 | C59 | 1.393747 |
| C57 | H58 | 1.093173 |
| C59 | H60 | 1.092924 |
| C59 | C61 | 1.395482 |
| C61 | C63 | 1.392896 |
| C61 | H62 | 1.093303 |
| C63 | H64 | 1.093850 |
Solvation input
| CPCM Dielectric | -0.00789293728227Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1276.77628710804038 | Eh |
| Nuclear Repulsion | 3365.60187612565824 | Eh |
| Electronic Energy | -4642.37010278599519 | Eh |
| One Electron Energy | -8422.30246807759249 | Eh |
| Two Electron Energy | 3779.93236529159776 | Eh |
| Potential Energy | -2540.44398394179552 | Eh |
| Kinetic Energy | 1263.66769683375514 | Eh |
| Virial Ratio | 2.01037344731303 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1276.77628711 | Eh |
| CPCM Dielectric | -0.00789294 | Eh |
| Nuclear Repulsion | 3365.60187613 | Eh |
| Zero point vibrational energy | 0.60199893 | Eh |
Report data
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