GENERAL INFO
| Title: | /Principal_dataset/3b 3b-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328881 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H10N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.750935 |
| S2 | C20 | 1.750977 |
| H3 | C11 | 1.084881 |
| N4 | C23 | 1.371411 |
| N4 | H27 | 1.007816 |
| N4 | H28 | 1.020087 |
| N5 | H29 | 1.026247 |
| N5 | C17 | 1.362635 |
| N5 | H30 | 1.007655 |
| O6 | C26 | 1.282577 |
| O7 | C16 | 1.285188 |
| C8 | C15 | 1.512385 |
| C8 | H31 | 1.096081 |
| C8 | C25 | 1.517608 |
| C8 | C12 | 1.519157 |
| C9 | C10 | 1.385188 |
| C9 | H32 | 1.085489 |
| C9 | C11 | 1.390128 |
| C10 | C12 | 1.395518 |
| C10 | H33 | 1.085450 |
| C11 | C13 | 1.386468 |
| C12 | C14 | 1.390877 |
| C13 | C14 | 1.390059 |
| C13 | H34 | 1.085477 |
| C14 | H35 | 1.084093 |
| C15 | C16 | 1.420422 |
| C15 | C17 | 1.394247 |
| C16 | N18 | 1.358032 |
| C17 | N19 | 1.346090 |
| N18 | C20 | 1.337258 |
| N19 | C20 | 1.341709 |
| N21 | C23 | 1.343165 |
| N21 | C22 | 1.342694 |
| C22 | N24 | 1.336101 |
| C23 | C25 | 1.394912 |
| N24 | C26 | 1.359197 |
| C25 | C26 | 1.419377 |
Solvation input
| CPCM Dielectric | -0.89454972Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1852.52386869 | Eh |
| Nuclear Repulsion | 2400.25725186 | Eh |
| Electronic Energy | -4252.78112056 | Eh |
| One Electron Energy | -7406.55949407 | Eh |
| Two Electron Energy | 3153.77837352 | Eh |
| Potential Energy | -3698.99343582 | Eh |
| Kinetic Energy | 1846.46956712 | Eh |
| Virial Ratio | 2.00327885 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.40742 | -2.54528 | 2.86213 |
| y | 0.74643 | -0.43599 | 0.31044 |
| z | 16.08413 | -7.94195 | 8.14218 |
| μ [Debye] | 21.95138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1852.52386869 | Eh |
| Final Single Point Energy | -1852.58357326 | |
| CPCM Dielectric | -0.89454972 | Eh |
| Nuclear Repulsion | 2400.25725186 | Eh |
Report data
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