GENERAL INFO
| Title: | /Principal_dataset/3d 3d-f-anion_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328834 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H10N6O3S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.748162 |
| S2 | C20 | 1.748084 |
| O3 | H36 | 0.964617 |
| O3 | C11 | 1.371375 |
| N4 | H27 | 1.007119 |
| N4 | C23 | 1.371420 |
| N4 | H28 | 1.018412 |
| N5 | H30 | 1.006835 |
| N5 | H29 | 1.025395 |
| N5 | C17 | 1.361777 |
| O6 | C26 | 1.284824 |
| O7 | C16 | 1.287743 |
| C8 | C15 | 1.512188 |
| C8 | H31 | 1.094868 |
| C8 | C25 | 1.518376 |
| C8 | C12 | 1.519406 |
| C9 | H32 | 1.085942 |
| C9 | C11 | 1.389588 |
| C9 | C10 | 1.384630 |
| C10 | H33 | 1.085278 |
| C10 | C12 | 1.393639 |
| C11 | C13 | 1.385311 |
| C12 | C14 | 1.389497 |
| C13 | H34 | 1.084559 |
| C13 | C14 | 1.389188 |
| C14 | H35 | 1.084087 |
| C15 | C16 | 1.418871 |
| C15 | C17 | 1.393545 |
| C16 | N18 | 1.358419 |
| C17 | N19 | 1.346595 |
| N18 | C20 | 1.338228 |
| N19 | C20 | 1.342267 |
| N21 | C22 | 1.343322 |
| N21 | C23 | 1.343448 |
| C22 | N24 | 1.336870 |
| C23 | C25 | 1.394276 |
| N24 | C26 | 1.359591 |
| C25 | C26 | 1.418222 |
Solvation input
| CPCM Dielectric | -0.93524425Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1927.71143604 | Eh |
| Nuclear Repulsion | 2555.81302344 | Eh |
| Electronic Energy | -4483.52445949 | Eh |
| One Electron Energy | -7823.70202251 | Eh |
| Two Electron Energy | 3340.17756302 | Eh |
| Potential Energy | -3849.29416204 | Eh |
| Kinetic Energy | 1921.58272599 | Eh |
| Virial Ratio | 2.00318941 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.52760 | -1.29320 | 4.23440 |
| y | 0.13971 | 0.29901 | 0.43872 |
| z | 14.16139 | -4.41857 | 9.74282 |
| μ [Debye] | 27.02509 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1927.71143604 | Eh |
| Final Single Point Energy | -1927.79024688 | |
| CPCM Dielectric | -0.93524425 | Eh |
| Nuclear Repulsion | 2555.81302344 | Eh |
Report data
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