GENERAL INFO
| Title: | /Other_optimizations 3a-f-anion_dmso_RI-SCS-MP2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328543 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H9ClN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | RI-SCS-MP2 |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.770170 |
| S2 | C20 | 1.770021 |
| Cl3 | C11 | 1.752755 |
| N4 | C23 | 1.397965 |
| N4 | H27 | 1.011455 |
| N4 | H28 | 1.025595 |
| N5 | C17 | 1.387887 |
| N5 | H29 | 1.028852 |
| N5 | H30 | 1.011354 |
| O6 | C26 | 1.272716 |
| O7 | C16 | 1.276235 |
| C8 | C15 | 1.521637 |
| C8 | H31 | 1.094375 |
| C8 | C25 | 1.521745 |
| C8 | C12 | 1.526319 |
| C9 | C10 | 1.395953 |
| C9 | H32 | 1.082650 |
| C9 | C11 | 1.393303 |
| C10 | C12 | 1.401250 |
| C10 | H33 | 1.083111 |
| C11 | C13 | 1.391785 |
| C12 | C14 | 1.400827 |
| C13 | H34 | 1.082653 |
| C13 | C14 | 1.397203 |
| C14 | H35 | 1.083549 |
| C15 | C16 | 1.438762 |
| C15 | C17 | 1.391641 |
| C16 | N18 | 1.376794 |
| C17 | N19 | 1.359105 |
| N18 | C20 | 1.346644 |
| N19 | C20 | 1.350903 |
| N21 | C23 | 1.356677 |
| N21 | C22 | 1.352817 |
| C22 | N24 | 1.345282 |
| C23 | C25 | 1.392724 |
| N24 | C26 | 1.377572 |
| C25 | C26 | 1.436217 |
Solvation input
| CPCM Dielectric | -0.85666092Eh |
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 | -2305.15524967 | Eh |
| Nuclear Repulsion | 2668.48690067 | Eh |
| Electronic Energy | -4973.64215033 | Eh |
| One Electron Energy | -8576.55110032 | Eh |
| Two Electron Energy | 3602.90894999 | Eh |
| Potential Energy | -4608.94188404 | Eh |
| Kinetic Energy | 2303.78663438 | Eh |
| Virial Ratio | 2.00059407 | |
| MP2 Energy | -2309.69856941 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.63009 | 4.69070 | 4.06061 |
| y | -3.35587 | 4.16885 | 0.81298 |
| z | -0.36532 | 12.18884 | 11.82352 |
| μ [Debye] | 31.84306 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.15524967 | Eh |
| Final Single Point Energy | -2309.69947 | |
| CPCM Dielectric | -0.85666092 | Eh |
| Nuclear Repulsion | 2668.48690067 | Eh |
| MP2 Energy | -2309.69856941 | Eh |
Report data
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