GENERAL INFO
| Title: | /funcionais/lpno/sp_lpno_geomb3lyp/Cl_SH opt_se-met_Cl-SH |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/101802 |
| Program: | Orca 3.0.3 - RELEASE |
| Author: | Dias da Silva, Gabriela |
| Formula: | C2H7ClSeS |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | C2 | 1.960016 |
| Se1 | C6 | 1.960010 |
| Se1 | S11 | 2.410999 |
| C2 | H3 | 1.082949 |
| C2 | H5 | 1.084202 |
| C2 | H4 | 1.085321 |
| C6 | H9 | 1.082948 |
| C6 | H8 | 1.085320 |
| C6 | H7 | 1.084204 |
| S11 | H12 | 1.343977 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3336.76632419 | Eh |
| Nuclear Repulsion | 570.11685131 | Eh |
| Electronic Energy | -3906.88317549 | Eh |
| One Electron Energy | -5771.33972946 | Eh |
| Two Electron Energy | 1864.45655396 | Eh |
| Potential Energy | -6673.21444447 | Eh |
| Kinetic Energy | 3336.44812029 | Eh |
| Virial Ratio | 2.00009537 | |
| CCSD Energy | -3337.76615474 | Eh |
| T1 diagnostic | 0.013019894 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.78754 | 3.50186 | -1.28569 |
| y | 0.00031 | -0.00013 | 0.00017 |
| z | 8.21317 | -7.53505 | 0.67813 |
| μ [Debye] | 3.69466 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3336.76632419 | Eh |
| Final Single Point Energy | -3337.76615474 | Eh |
| Nuclear Repulsion | 570.11685131 | Eh |
| CCSD Energy | -3337.76615474 | Eh |
Report data
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