GENERAL INFO
| Title: | Br |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/342870 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | Br |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
Solvation input
| CPCM Dielectric | -0.00157010Eh |
Parameters: |
|
| Epsilon | 36.6000 |
| Refrac | 1.3440 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 2.2200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2572.39963411 | Eh |
| Nuclear Repulsion | 0.00000000 | Eh |
| Electronic Energy | -2572.39963411 | Eh |
| One Electron Energy | -3581.88735590 | Eh |
| Two Electron Energy | 1009.48772179 | Eh |
| Potential Energy | -5144.76656153 | Eh |
| Kinetic Energy | 2572.36692742 | Eh |
| Virial Ratio | 2.00001271 | |
| DLPNO-CCSD(T) CCSD Energy | -2572.65581064 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -2572.66235431 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | -0.00000 | -0.00000 |
| y | 0.00000 | 0.00000 | 0.00000 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 0.00000 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2572.39963411 | Eh |
| Final Single Point Energy | -2572.66235431 | |
| CPCM Dielectric | -0.0015701 | Eh |
| Nuclear Repulsion | 0 | Eh |
| <S^2> | 0.759 | (expected value: 0.75) |
| DLPNO-CCSD(T) CCSD Energy | -2572.65581064 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -2572.66235431 |
Report data
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