GENERAL INFO
| Title: | /Principal_dataset/3a 3a-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328909 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H9ClN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.750619 |
| S2 | C20 | 1.750681 |
| Cl3 | C11 | 1.739453 |
| N4 | C23 | 1.371073 |
| N4 | H27 | 1.007800 |
| N4 | H28 | 1.020146 |
| N5 | H29 | 1.026297 |
| N5 | C17 | 1.362597 |
| N5 | H30 | 1.007661 |
| O6 | C26 | 1.282557 |
| O7 | C16 | 1.284933 |
| C8 | C15 | 1.512088 |
| C8 | H31 | 1.096299 |
| C8 | C25 | 1.517275 |
| C8 | C12 | 1.517578 |
| C9 | C10 | 1.383810 |
| C9 | H32 | 1.083760 |
| C9 | C11 | 1.386048 |
| C10 | C12 | 1.394631 |
| C10 | H33 | 1.084969 |
| C11 | C13 | 1.382126 |
| C12 | C14 | 1.389850 |
| C13 | C14 | 1.388694 |
| C13 | H34 | 1.083729 |
| C14 | H35 | 1.083648 |
| C15 | C16 | 1.420346 |
| C15 | C17 | 1.394286 |
| C16 | N18 | 1.357820 |
| C17 | N19 | 1.345863 |
| N18 | C20 | 1.337420 |
| N19 | C20 | 1.341901 |
| N21 | C23 | 1.342965 |
| N21 | C22 | 1.342881 |
| C22 | N24 | 1.336238 |
| C23 | C25 | 1.394982 |
| N24 | C26 | 1.358975 |
| C25 | C26 | 1.419255 |
Solvation input
| CPCM Dielectric | -0.87894044Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| Cl | 2.3800 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2311.99492418 | Eh |
| Nuclear Repulsion | 2669.94133141 | Eh |
| Electronic Energy | -4981.93625559 | Eh |
| One Electron Energy | -8583.50682557 | Eh |
| Two Electron Energy | 3601.57056998 | Eh |
| Potential Energy | -4617.37590439 | Eh |
| Kinetic Energy | 2305.38098021 | Eh |
| Virial Ratio | 2.00286892 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.75723 | 4.66090 | 3.90367 |
| y | -3.18034 | 4.08544 | 0.90510 |
| z | -0.88673 | 11.98761 | 11.10088 |
| μ [Debye] | 29.99831 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2311.99492418 | Eh |
| Final Single Point Energy | -2312.05654162 | |
| CPCM Dielectric | -0.87894044 | Eh |
| Nuclear Repulsion | 2669.94133141 | Eh |
Report data
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