GENERAL INFO
| Title: | /TSscis-Rtb3-1-2-1/TSscis-Rtb3-1-2-1-sp TSscis_Rtb3_1_2_1_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5858 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C25H27 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H50 | 1.098535 |
| C1 | C2 | 1.500242 |
| C1 | H52 | 1.102630 |
| C1 | H51 | 1.104134 |
| C2 | C3 | 1.467517 |
| C2 | C9 | 1.369135 |
| C3 | C4 | 1.410337 |
| C3 | C8 | 1.409913 |
| C4 | C5 | 1.387629 |
| C4 | H26 | 1.090406 |
| C5 | H27 | 1.092982 |
| C5 | C6 | 1.397490 |
| C6 | H28 | 1.092725 |
| C6 | C7 | 1.393772 |
| C7 | C8 | 1.392424 |
| C7 | H29 | 1.093203 |
| C8 | H30 | 1.091024 |
| C9 | H32 | 1.090686 |
| C9 | H31 | 1.092383 |
| C10 | C17 | 1.493723 |
| C10 | H33 | 1.093760 |
| C10 | C11 | 1.435732 |
| C11 | C12 | 1.415175 |
| C11 | C16 | 1.414693 |
| C12 | H34 | 1.092525 |
| C12 | C13 | 1.389284 |
| C13 | H35 | 1.093367 |
| C13 | C14 | 1.397606 |
| C14 | H36 | 1.092592 |
| C14 | C15 | 1.397530 |
| C15 | C16 | 1.387752 |
| C15 | H37 | 1.093051 |
| C16 | H38 | 1.093375 |
| C17 | H40 | 1.103282 |
| C17 | C18 | 1.544867 |
| C17 | H39 | 1.103700 |
| C18 | H41 | 1.102897 |
| C18 | C25 | 1.525719 |
| C18 | C19 | 1.512733 |
| C19 | C20 | 1.401224 |
| C19 | C24 | 1.398977 |
| C20 | H42 | 1.093737 |
| C20 | C21 | 1.393484 |
| C21 | C22 | 1.395534 |
| C21 | H43 | 1.093242 |
| C22 | C23 | 1.393870 |
| C22 | H44 | 1.092956 |
| C23 | C24 | 1.395001 |
| C23 | H45 | 1.093141 |
| C24 | H46 | 1.093883 |
| C25 | H47 | 1.101612 |
| C25 | H48 | 1.101370 |
| C25 | H49 | 1.100560 |
Solvation input
| CPCM Dielectric | -0.00852474263939Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -962.71981640232252 | Eh |
| Nuclear Repulsion | 2087.85782400344624 | Eh |
| Electronic Energy | -3050.56911566312920 | Eh |
| One Electron Energy | -5455.51920794615944 | Eh |
| Two Electron Energy | 2404.95009228303024 | Eh |
| Potential Energy | -1924.72156387227187 | Eh |
| Kinetic Energy | 962.00174746994935 | Eh |
| Virial Ratio | 2.00074643204574 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -962.7198164 | Eh |
| CPCM Dielectric | -0.00852474 | Eh |
| Nuclear Repulsion | 2087.857824 | Eh |
| <S^2> | 2.633 | (expected value: 0.75) |
Report data
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