GENERAL INFO
| Title: | ts-C7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342867 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C11H13BrNO |
| Calculation type: | Single point |
| Method: | UHF DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.391739 |
| C1 | H8 | 1.097734 |
| C1 | C2 | 1.408145 |
| C2 | H9 | 1.097292 |
| C2 | C3 | 1.375963 |
| C3 | C5 | 1.429830 |
| C3 | H10 | 1.097722 |
| C4 | H11 | 1.095749 |
| C4 | C6 | 1.408555 |
| C5 | C7 | 1.486769 |
| C5 | Br27 | 2.253456 |
| C5 | H26 | 1.097866 |
| C6 | C7 | 1.490567 |
| C6 | N25 | 1.348164 |
| C7 | O12 | 1.221130 |
| C13 | C15 | 1.520449 |
| C13 | H16 | 1.110039 |
| C13 | H17 | 1.105122 |
| C13 | N25 | 1.465462 |
| C14 | H19 | 1.110552 |
| C14 | H20 | 1.099180 |
| C14 | C18 | 1.519027 |
| C14 | N25 | 1.470800 |
| C15 | H22 | 1.102800 |
| C15 | C18 | 1.520381 |
| C15 | H21 | 1.106829 |
| C18 | H23 | 1.102919 |
| C18 | H24 | 1.107134 |
Solvation input
| CPCM Dielectric | -0.01631127Eh |
Parameters: |
|
| Epsilon | 36.6000 |
| Refrac | 1.3440 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
| N | 1.8600 |
| Br | 2.2200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3125.99731623 | Eh |
| Nuclear Repulsion | 1226.23950891 | Eh |
| Electronic Energy | -4352.23682514 | Eh |
| One Electron Energy | -6775.62080268 | Eh |
| Two Electron Energy | 2423.38397755 | Eh |
| Potential Energy | -6251.26658799 | Eh |
| Kinetic Energy | 3125.26927176 | Eh |
| Virial Ratio | 2.00023295 | |
| DLPNO-CCSD(T) CCSD Energy | -3128.53179628 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -3128.64912977 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.61181 | -29.11355 | 0.49826 |
| y | 21.93823 | -20.41251 | 1.52572 |
| z | 4.62410 | -5.27689 | -0.65278 |
| μ [Debye] | 4.40415 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3125.99731623 | Eh |
| Final Single Point Energy | -3128.64912977 | |
| CPCM Dielectric | -0.01631127 | Eh |
| Nuclear Repulsion | 1226.23950891 | Eh |
| <S^2> | 1.263 | (expected value: 0.75) |
| DLPNO-CCSD(T) CCSD Energy | -3128.53179628 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -3128.64912977 |
Report data
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