GENERAL INFO
| Title: | /Other_optimizations 3a-f-cation_dmso_RI-SCS-MP2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328541 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H15ClN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | RI-SCS-MP2 |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.653235 |
| S2 | C20 | 1.654590 |
| Cl3 | C11 | 1.744350 |
| N4 | C23 | 1.455359 |
| N4 | H41 | 1.028752 |
| N4 | H27 | 1.026452 |
| N4 | H28 | 1.043014 |
| N5 | H29 | 1.046529 |
| N5 | H40 | 1.028739 |
| N5 | H30 | 1.027503 |
| N5 | C17 | 1.453725 |
| O6 | C26 | 1.233793 |
| O7 | C16 | 1.234302 |
| C8 | C15 | 1.515537 |
| C8 | H31 | 1.091827 |
| C8 | C25 | 1.509241 |
| C8 | C12 | 1.523752 |
| C9 | C10 | 1.396400 |
| C9 | H32 | 1.081971 |
| C9 | C11 | 1.391670 |
| C10 | H33 | 1.082687 |
| C10 | C12 | 1.396838 |
| C11 | C13 | 1.394225 |
| C12 | C14 | 1.402218 |
| C13 | C14 | 1.393224 |
| C13 | H34 | 1.081919 |
| C14 | H35 | 1.085067 |
| C15 | C16 | 1.459883 |
| C15 | C17 | 1.354644 |
| C16 | N18 | 1.378869 |
| C17 | N19 | 1.364264 |
| N18 | C20 | 1.369642 |
| N18 | H39 | 1.016114 |
| N19 | C20 | 1.367565 |
| N19 | H38 | 1.016649 |
| N21 | C23 | 1.360883 |
| N21 | H37 | 1.016365 |
| N21 | C22 | 1.369654 |
| C22 | N24 | 1.369927 |
| C23 | C25 | 1.355095 |
| N24 | H36 | 1.016226 |
| N24 | C26 | 1.379935 |
| C25 | C26 | 1.455400 |
Solvation input
| CPCM Dielectric | -0.39569452Eh |
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 | -2307.99064506 | Eh |
| Nuclear Repulsion | 2845.04174021 | Eh |
| Electronic Energy | -5153.03238528 | Eh |
| One Electron Energy | -8776.66926475 | Eh |
| Two Electron Energy | 3623.63687947 | Eh |
| Potential Energy | -4613.95775103 | Eh |
| Kinetic Energy | 2305.96710596 | Eh |
| Virial Ratio | 2.00087752 | |
| MP2 Energy | -2312.49843248 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.63332 | 2.11563 | -0.51769 |
| y | -6.04332 | 3.27550 | -2.76782 |
| z | -3.94852 | 3.57966 | -0.36885 |
| μ [Debye] | 7.21839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2307.99064506 | Eh |
| Final Single Point Energy | -2312.50040265 | |
| CPCM Dielectric | -0.39569452 | Eh |
| Nuclear Repulsion | 2845.04174021 | Eh |
| MP2 Energy | -2312.49843248 | Eh |
Report data
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