GENERAL INFO
| Title: | /Principal_dataset/3o 3o-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328570 |
| 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 | 1.752499 |
| S2 | C14 | 1.752247 |
| N3 | H21 | 1.007953 |
| N3 | C17 | 1.367171 |
| N3 | H22 | 1.025135 |
| N4 | C11 | 1.371725 |
| N4 | H23 | 1.020424 |
| N4 | H24 | 1.007707 |
| O5 | C20 | 1.286078 |
| O6 | C10 | 1.284420 |
| C7 | C8 | 1.541074 |
| C7 | H25 | 1.091373 |
| C7 | C9 | 1.521167 |
| C7 | C19 | 1.517991 |
| C8 | H28 | 1.094807 |
| C8 | C27 | 1.533138 |
| C8 | H26 | 1.092149 |
| C9 | C11 | 1.396348 |
| C9 | C10 | 1.419422 |
| C10 | N12 | 1.360723 |
| C11 | N13 | 1.343905 |
| N12 | C14 | 1.335321 |
| N13 | C14 | 1.341667 |
| N15 | C16 | 1.340577 |
| N15 | C17 | 1.346556 |
| C16 | N18 | 1.337348 |
| C17 | C19 | 1.393131 |
| N18 | C20 | 1.358735 |
| C19 | C20 | 1.420462 |
| C27 | C30 | 1.522913 |
| C27 | H31 | 1.098828 |
| C27 | C29 | 1.521713 |
| C29 | H34 | 1.094154 |
| C29 | H33 | 1.095103 |
| C29 | H32 | 1.092967 |
| C30 | H37 | 1.094537 |
| C30 | H36 | 1.094740 |
| C30 | H35 | 1.094566 |
Solvation input
| CPCM Dielectric | -0.89800344Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| 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 | -1778.77297486 | Eh |
| Nuclear Repulsion | 2241.03261703 | Eh |
| Electronic Energy | -4019.80559189 | Eh |
| One Electron Energy | -6987.26392559 | Eh |
| Two Electron Energy | 2967.45833370 | Eh |
| Potential Energy | -3551.75254304 | Eh |
| Kinetic Energy | 1772.97956818 | Eh |
| Virial Ratio | 2.00326761 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.73766 | -10.77338 | 2.96429 |
| y | 16.31903 | -11.91402 | 4.40501 |
| z | 21.87613 | -16.58550 | 5.29063 |
| μ [Debye] | 19.05192 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1778.77297486 | Eh |
| Final Single Point Energy | -1778.83091645 | |
| CPCM Dielectric | -0.89800344 | Eh |
| Nuclear Repulsion | 2241.03261703 | Eh |
Report data
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