GENERAL INFO
| Title: | /Principal_dataset/3d 3d-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328820 |
| 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 | 1.751238 |
| S2 | C20 | 1.751274 |
| O3 | H36 | 0.964696 |
| O3 | C11 | 1.365748 |
| N4 | C23 | 1.371582 |
| N4 | H27 | 1.007785 |
| N4 | H28 | 1.019774 |
| N5 | H29 | 1.026309 |
| N5 | C17 | 1.362702 |
| N5 | H30 | 1.007659 |
| O6 | C26 | 1.282672 |
| O7 | C16 | 1.285261 |
| C8 | C15 | 1.512883 |
| C8 | H31 | 1.095359 |
| C8 | C25 | 1.518714 |
| C8 | C12 | 1.520319 |
| C9 | H32 | 1.086326 |
| C9 | C11 | 1.389695 |
| C9 | C10 | 1.384976 |
| C10 | H33 | 1.085459 |
| C10 | C12 | 1.393616 |
| C11 | C13 | 1.385851 |
| C12 | C14 | 1.389894 |
| C13 | H34 | 1.085071 |
| C13 | C14 | 1.389071 |
| C14 | H35 | 1.084067 |
| C15 | C16 | 1.420570 |
| C15 | C17 | 1.394407 |
| C16 | N18 | 1.358220 |
| C17 | N19 | 1.346225 |
| N18 | C20 | 1.337179 |
| N19 | C20 | 1.341583 |
| N21 | C23 | 1.343265 |
| N21 | C22 | 1.342561 |
| C22 | N24 | 1.335866 |
| C23 | C25 | 1.395179 |
| N24 | C26 | 1.359448 |
| C25 | C26 | 1.419750 |
Solvation input
| CPCM Dielectric | -0.90983732Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| 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 | -1927.70540830 | Eh |
| Nuclear Repulsion | 2552.37001058 | Eh |
| Electronic Energy | -4480.07541888 | Eh |
| One Electron Energy | -7816.39118694 | Eh |
| Two Electron Energy | 3336.31576805 | Eh |
| Potential Energy | -3849.15832538 | Eh |
| Kinetic Energy | 1921.45291708 | Eh |
| Virial Ratio | 2.00325404 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.56976 | -1.32711 | 4.24264 |
| y | 0.12754 | 0.29792 | 0.42546 |
| z | 14.25558 | -4.45034 | 9.80524 |
| μ [Debye] | 27.17750 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1927.7054083 | Eh |
| Final Single Point Energy | -1927.77234495 | |
| CPCM Dielectric | -0.90983732 | Eh |
| Nuclear Repulsion | 2552.37001058 | Eh |
Report data
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