GENERAL INFO
| Title: | int-C7 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342866 |
| 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 | 1.390235 |
| C1 | H8 | 1.097797 |
| C1 | C2 | 1.417717 |
| C2 | H9 | 1.098017 |
| C2 | C3 | 1.365928 |
| C3 | C5 | 1.461099 |
| C3 | H10 | 1.097646 |
| C4 | H11 | 1.095631 |
| C4 | C6 | 1.409878 |
| C5 | C7 | 1.506609 |
| C5 | Br27 | 2.066109 |
| C5 | H26 | 1.099516 |
| C6 | C7 | 1.483792 |
| C6 | N25 | 1.357935 |
| C7 | O12 | 1.221520 |
| C13 | C15 | 1.521566 |
| C13 | H16 | 1.110537 |
| C13 | H17 | 1.105771 |
| C13 | N25 | 1.463193 |
| C14 | H20 | 1.099308 |
| C14 | H19 | 1.112088 |
| C14 | C18 | 1.518684 |
| C14 | N25 | 1.467757 |
| C15 | H22 | 1.102952 |
| C15 | H21 | 1.106880 |
| C15 | C18 | 1.520400 |
| C18 | H23 | 1.103084 |
| C18 | H24 | 1.107277 |
Solvation input
| CPCM Dielectric | -0.01395774Eh |
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 | -3126.00239494 | Eh |
| Nuclear Repulsion | 1230.62380278 | Eh |
| Electronic Energy | -4356.62619772 | Eh |
| One Electron Energy | -6784.09144753 | Eh |
| Two Electron Energy | 2427.46524981 | Eh |
| Potential Energy | -6251.28369305 | Eh |
| Kinetic Energy | 3125.28129811 | Eh |
| Virial Ratio | 2.00023073 | |
| DLPNO-CCSD(T) CCSD Energy | -3128.53571075 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -3128.65169476 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.33928 | -31.77985 | 0.55943 |
| y | 20.03177 | -18.97158 | 1.06018 |
| z | 5.60820 | -6.31538 | -0.70718 |
| μ [Debye] | 3.53763 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3126.00239494 | Eh |
| Final Single Point Energy | -3128.65169476 | |
| CPCM Dielectric | -0.01395774 | Eh |
| Nuclear Repulsion | 1230.62380278 | Eh |
| <S^2> | 1.229 | (expected value: 0.75) |
| DLPNO-CCSD(T) CCSD Energy | -3128.53571075 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -3128.65169476 |
Report data
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