GENERAL INFO
| Title: | /Principal_dataset/3h 3h-f-cation_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328741 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H14Cl2N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.646488 |
| S2 | C20 | 1.647987 |
| Cl3 | C11 | 1.726287 |
| N4 | C23 | 1.441982 |
| N4 | H41 | 1.028298 |
| N4 | H27 | 1.025068 |
| N4 | H28 | 1.060346 |
| N5 | C17 | 1.437954 |
| N5 | H40 | 1.027083 |
| N5 | H30 | 1.025386 |
| N5 | H29 | 1.068646 |
| O6 | C26 | 1.230988 |
| O7 | C16 | 1.230184 |
| C8 | C15 | 1.510775 |
| C8 | H31 | 1.091497 |
| C8 | C12 | 1.514750 |
| C8 | C25 | 1.505359 |
| C9 | C10 | 1.383702 |
| C9 | H32 | 1.082626 |
| C9 | C11 | 1.382703 |
| C10 | H33 | 1.081014 |
| C10 | C12 | 1.389847 |
| C11 | C13 | 1.383130 |
| C12 | C14 | 1.397693 |
| C13 | H34 | 1.082076 |
| C13 | C14 | 1.383708 |
| C14 | Cl35 | 1.730880 |
| C15 | C16 | 1.448461 |
| C15 | C17 | 1.347633 |
| C16 | N18 | 1.369048 |
| C17 | N19 | 1.352796 |
| N18 | H39 | 1.014892 |
| N18 | C20 | 1.359032 |
| N19 | H38 | 1.015573 |
| N19 | C20 | 1.361439 |
| N21 | C23 | 1.349019 |
| N21 | H37 | 1.015519 |
| N21 | C22 | 1.363687 |
| C22 | N24 | 1.358645 |
| C23 | C25 | 1.351381 |
| N24 | C26 | 1.370448 |
| N24 | H36 | 1.015374 |
| C25 | C26 | 1.444523 |
Solvation input
| CPCM Dielectric | -0.37610373Eh |
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 | -2774.23405227 | Eh |
| Nuclear Repulsion | 3276.15629940 | Eh |
| Electronic Energy | -6050.39035167 | Eh |
| One Electron Energy | -10273.09851471 | Eh |
| Two Electron Energy | 4222.70816304 | Eh |
| Potential Energy | -5541.46874132 | Eh |
| Kinetic Energy | 2767.23468905 | Eh |
| Virial Ratio | 2.00252937 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.66764 | -1.87190 | 0.79574 |
| y | -2.93069 | 1.06606 | -1.86463 |
| z | -12.95892 | 11.38715 | -1.57177 |
| μ [Debye] | 6.52036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2774.23405227 | Eh |
| Final Single Point Energy | -2774.31713956 | |
| CPCM Dielectric | -0.37610373 | Eh |
| Nuclear Repulsion | 3276.1562994 | Eh |
Report data
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