GENERAL INFO
| Title: | /Principal_dataset/3m 3m-f-anion_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328612 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C17H12N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.748537 |
| S2 | C13 | 1.748034 |
| N3 | C16 | 1.369411 |
| N3 | H20 | 1.006790 |
| N3 | H21 | 1.017554 |
| N4 | H22 | 1.021186 |
| N4 | H23 | 1.006232 |
| N4 | C10 | 1.361074 |
| O5 | C19 | 1.285426 |
| O6 | C9 | 1.287682 |
| C7 | H24 | 1.098436 |
| C7 | C8 | 1.510452 |
| C7 | C18 | 1.517572 |
| C7 | C37 | 1.499516 |
| C8 | C9 | 1.417247 |
| C8 | C10 | 1.393990 |
| C9 | N11 | 1.358249 |
| C10 | N12 | 1.346513 |
| N11 | C13 | 1.338533 |
| N12 | C13 | 1.342570 |
| N14 | C16 | 1.343174 |
| N14 | C15 | 1.343972 |
| C15 | N17 | 1.337528 |
| C16 | C18 | 1.393492 |
| N17 | C19 | 1.359022 |
| C18 | C19 | 1.415402 |
| C25 | C26 | 1.386949 |
| C25 | H32 | 1.085570 |
| C25 | C27 | 1.398383 |
| C26 | H33 | 1.084654 |
| C26 | C30 | 1.387377 |
| C27 | C28 | 1.400335 |
| C27 | C31 | 1.461340 |
| C28 | H36 | 1.084220 |
| C28 | C29 | 1.383953 |
| C29 | H35 | 1.084745 |
| C29 | C30 | 1.390885 |
| C30 | H34 | 1.084102 |
| C31 | H38 | 1.087785 |
| C31 | C37 | 1.333556 |
| C37 | H39 | 1.087365 |
Solvation input
| CPCM Dielectric | -0.91689746Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1929.74151840 | Eh |
| Nuclear Repulsion | 2558.56311964 | Eh |
| Electronic Energy | -4488.30463804 | Eh |
| One Electron Energy | -7827.84765426 | Eh |
| Two Electron Energy | 3339.54301622 | Eh |
| Potential Energy | -3852.04078880 | Eh |
| Kinetic Energy | 1922.29927040 | Eh |
| Virial Ratio | 2.00387153 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.95048 | -2.69141 | 3.25907 |
| y | 3.51212 | -1.77309 | 1.73903 |
| z | 23.92798 | -11.76505 | 12.16293 |
| μ [Debye] | 32.31011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1929.7415184 | Eh |
| Final Single Point Energy | -1929.93948045 | |
| CPCM Dielectric | -0.91689746 | Eh |
| Nuclear Repulsion | 2558.56311964 | Eh |
Report data
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