GENERAL INFO
| Title: | /Other_optimizations 3a-f-cation_dmso_RI-MP2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328542 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15ClN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | RI-MP2 |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.646032 |
| S2 | C20 | 1.647277 |
| Cl3 | C11 | 1.736464 |
| N4 | C23 | 1.448828 |
| N4 | H41 | 1.028325 |
| N4 | H27 | 1.025892 |
| N4 | H28 | 1.051691 |
| N5 | H29 | 1.057361 |
| N5 | H40 | 1.028633 |
| N5 | H30 | 1.027022 |
| N5 | C17 | 1.446743 |
| O6 | C26 | 1.237388 |
| O7 | C16 | 1.237695 |
| C8 | C15 | 1.507870 |
| C8 | H31 | 1.091858 |
| C8 | C12 | 1.517441 |
| C8 | C25 | 1.502512 |
| C9 | C10 | 1.393698 |
| C9 | H32 | 1.080876 |
| C9 | C11 | 1.391347 |
| C10 | H33 | 1.082001 |
| C10 | C12 | 1.395719 |
| C11 | C13 | 1.392854 |
| C12 | C14 | 1.400186 |
| C13 | C14 | 1.391884 |
| C13 | H34 | 1.080862 |
| C14 | H35 | 1.084341 |
| C15 | C16 | 1.451044 |
| C15 | C17 | 1.357668 |
| C16 | N18 | 1.375503 |
| C17 | N19 | 1.356687 |
| N18 | C20 | 1.369606 |
| N18 | H39 | 1.016857 |
| N19 | C20 | 1.369277 |
| N19 | H38 | 1.017666 |
| N21 | C23 | 1.353439 |
| N21 | H37 | 1.017436 |
| N21 | C22 | 1.371114 |
| C22 | N24 | 1.369873 |
| C23 | C25 | 1.358074 |
| N24 | H36 | 1.016985 |
| N24 | C26 | 1.376614 |
| C25 | C26 | 1.446771 |
Solvation input
| CPCM Dielectric | -0.39341153Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| Cl | 2.3800 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2307.97932672 | Eh |
| Nuclear Repulsion | 2845.10916871 | Eh |
| Electronic Energy | -5153.08849542 | Eh |
| One Electron Energy | -8777.20186275 | Eh |
| Two Electron Energy | 3624.11336733 | Eh |
| Potential Energy | -4614.04244933 | Eh |
| Kinetic Energy | 2306.06312262 | Eh |
| Virial Ratio | 2.00083094 | |
| MP2 Energy | -2312.52931371 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.67047 | 2.09729 | -0.57318 |
| y | -6.04626 | 3.34458 | -2.70169 |
| z | -4.09316 | 3.44705 | -0.64611 |
| μ [Debye] | 7.20953 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2307.97932672 | Eh |
| Final Single Point Energy | -2312.52931356 | |
| CPCM Dielectric | -0.39341153 | Eh |
| Nuclear Repulsion | 2845.10916871 | Eh |
| MP2 Energy | -2312.52931371 | Eh |
Report data
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