GENERAL INFO
| Title: | /TSprop-Rp1-2/TSprop-Rp1-2-sp TSprop_Rp1_2_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5870 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C42H47 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C2 | 1.105124 |
| C2 | C77 | 1.535461 |
| C2 | H3 | 1.102210 |
| C2 | C6 | 1.520111 |
| H4 | C5 | 1.092152 |
| C5 | C10 | 1.390181 |
| C5 | C11 | 1.406434 |
| C6 | C11 | 1.498685 |
| C6 | H7 | 1.280083 |
| C6 | C14 | 1.526808 |
| H8 | C10 | 1.093483 |
| H9 | C15 | 1.102027 |
| C10 | C17 | 1.396202 |
| C11 | C18 | 1.402858 |
| H12 | C16 | 1.094473 |
| H13 | C14 | 1.101088 |
| C14 | C15 | 1.536205 |
| C14 | H24 | 1.100977 |
| C15 | C21 | 1.512019 |
| C15 | C20 | 1.534837 |
| C16 | C21 | 1.398324 |
| C16 | C22 | 1.395277 |
| C17 | H25 | 1.092846 |
| C17 | C23 | 1.393039 |
| C18 | C23 | 1.394839 |
| C18 | H26 | 1.090633 |
| H19 | C22 | 1.093189 |
| C20 | H34 | 1.104114 |
| C20 | H35 | 1.103818 |
| C20 | C62 | 1.530817 |
| C21 | C27 | 1.400502 |
| C22 | C28 | 1.393215 |
| C23 | H29 | 1.093327 |
| C27 | H31 | 1.092950 |
| C27 | C30 | 1.391964 |
| C28 | H32 | 1.092918 |
| C28 | C30 | 1.395890 |
| C30 | H33 | 1.093021 |
| C36 | C37 | 1.507335 |
| C36 | H52 | 1.096517 |
| C36 | H51 | 1.098334 |
| C37 | H49 | 1.102005 |
| C37 | C50 | 1.536950 |
| C37 | C38 | 1.513435 |
| C38 | C47 | 1.398992 |
| C38 | C39 | 1.400417 |
| C39 | H46 | 1.093511 |
| C39 | C40 | 1.394318 |
| C40 | H41 | 1.093223 |
| C40 | C42 | 1.395372 |
| C42 | C44 | 1.394454 |
| C42 | H43 | 1.092861 |
| C44 | C47 | 1.394333 |
| C44 | H45 | 1.093387 |
| C47 | H48 | 1.094130 |
| C50 | H87 | 1.100976 |
| C50 | H89 | 1.101787 |
| C50 | H88 | 1.101618 |
| H53 | C54 | 1.093048 |
| C54 | C58 | 1.393839 |
| C54 | C56 | 1.394670 |
| H55 | C56 | 1.094567 |
| C56 | C59 | 1.399643 |
| H57 | C58 | 1.092747 |
| C58 | C60 | 1.395134 |
| C59 | C63 | 1.401281 |
| C59 | C62 | 1.513043 |
| C60 | H64 | 1.093112 |
| C60 | C63 | 1.393863 |
| C61 | H85 | 1.102009 |
| C61 | C62 | 1.530200 |
| C61 | H86 | 1.100541 |
| C61 | H84 | 1.101777 |
| C62 | H65 | 1.101899 |
| C63 | H66 | 1.093206 |
| H67 | C68 | 1.093186 |
| C68 | C72 | 1.396285 |
| C68 | C70 | 1.392835 |
| H69 | C70 | 1.093579 |
| C70 | C74 | 1.401766 |
| H71 | C72 | 1.092902 |
| C72 | C75 | 1.393312 |
| H73 | C76 | 1.102111 |
| C74 | C77 | 1.513502 |
| C74 | C78 | 1.398013 |
| C75 | H80 | 1.093273 |
| C75 | C78 | 1.395380 |
| C76 | H81 | 1.101606 |
| C76 | H79 | 1.100203 |
| C76 | C77 | 1.530456 |
| C77 | H82 | 1.101418 |
| C78 | H83 | 1.092409 |
Solvation input
| CPCM Dielectric | -0.01246163546581Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1618.30621402317865 | Eh |
| Nuclear Repulsion | 5159.85951033882247 | Eh |
| Electronic Energy | -6778.15326272653510 | Eh |
| One Electron Energy | -12470.50020086544100 | Eh |
| Two Electron Energy | 5692.34693813890590 | Eh |
| Potential Energy | -3235.31229386162340 | Eh |
| Kinetic Energy | 1617.00607983844498 | Eh |
| Virial Ratio | 2.00080403790743 |
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 | -1618.30621402 | Eh |
| CPCM Dielectric | -0.01246164 | Eh |
| Nuclear Repulsion | 5159.85951034 | Eh |
| <S^2> | 3.004 | (expected value: 0.75) |
Report data
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