GENERAL INFO
| Title: | /Principal_dataset/3o 3o-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328557 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H14N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C16 | 1.761016 |
| S2 | C14 | 1.760603 |
| N3 | H21 | 1.008770 |
| N3 | C17 | 1.371278 |
| N3 | H22 | 1.033571 |
| N4 | C11 | 1.376316 |
| N4 | H23 | 1.028214 |
| N4 | H24 | 1.008405 |
| O5 | C20 | 1.269129 |
| O6 | C10 | 1.267724 |
| C7 | C8 | 1.544342 |
| C7 | C9 | 1.518181 |
| C7 | H25 | 1.091327 |
| C7 | C19 | 1.517735 |
| C8 | H28 | 1.093209 |
| C8 | C27 | 1.532306 |
| C8 | H26 | 1.092233 |
| C9 | C11 | 1.391837 |
| C9 | C10 | 1.428106 |
| C10 | N12 | 1.370430 |
| C11 | N13 | 1.347509 |
| N12 | C14 | 1.333202 |
| N13 | C14 | 1.341700 |
| N15 | C16 | 1.340950 |
| N15 | C17 | 1.350373 |
| C16 | N18 | 1.334094 |
| C17 | C19 | 1.389918 |
| N18 | C20 | 1.367835 |
| C19 | C20 | 1.430558 |
| C27 | C30 | 1.522941 |
| C27 | C29 | 1.522168 |
| C27 | H31 | 1.098738 |
| C29 | H34 | 1.094458 |
| C29 | H33 | 1.095032 |
| C29 | H32 | 1.094385 |
| C30 | H37 | 1.094582 |
| C30 | H36 | 1.094529 |
| C30 | H35 | 1.094977 |
Solvation input
| CPCM Dielectric | -0.87473759Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1778.75799620 | Eh |
| Nuclear Repulsion | 2241.03261703 | Eh |
| Electronic Energy | -4019.79061323 | Eh |
| One Electron Energy | -6986.82051585 | Eh |
| Two Electron Energy | 2967.02990262 | Eh |
| Potential Energy | -3551.70017363 | Eh |
| Kinetic Energy | 1772.94217743 | Eh |
| Virial Ratio | 2.00328032 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.91195 | -9.82616 | 3.08579 |
| y | 16.23540 | -11.52319 | 4.71221 |
| z | 22.13718 | -16.52999 | 5.60719 |
| μ [Debye] | 20.20172 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1778.7579962 | Eh |
| Final Single Point Energy | -1778.81879382 | |
| CPCM Dielectric | -0.87473759 | Eh |
| Nuclear Repulsion | 2241.03261703 | Eh |
Report data
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