GENERAL INFO
| Title: | /Principal_dataset/3o 3o-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328574 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H18N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C16 | 1.667453 |
| S2 | C14 | 1.667117 |
| N3 | H23 | 1.008081 |
| N3 | C17 | 1.329474 |
| N3 | H24 | 1.022382 |
| N4 | C11 | 1.332155 |
| N4 | H25 | 1.018237 |
| N4 | H26 | 1.008349 |
| O5 | C20 | 1.243704 |
| O6 | C10 | 1.243409 |
| C7 | C8 | 1.539643 |
| C7 | H29 | 1.091277 |
| C7 | C9 | 1.513692 |
| C7 | C19 | 1.510388 |
| C8 | H30 | 1.090254 |
| C8 | H32 | 1.094623 |
| C8 | C31 | 1.533697 |
| C9 | C11 | 1.387439 |
| C9 | C10 | 1.410925 |
| C10 | N12 | 1.393864 |
| C11 | N13 | 1.370880 |
| N12 | H28 | 1.011974 |
| N12 | C14 | 1.343215 |
| N13 | H22 | 1.012099 |
| N13 | C14 | 1.350984 |
| N15 | H21 | 1.012655 |
| N15 | C17 | 1.372953 |
| N15 | C16 | 1.350531 |
| C16 | N18 | 1.344710 |
| C17 | C19 | 1.384236 |
| N18 | C20 | 1.391450 |
| N18 | H27 | 1.012046 |
| C19 | C20 | 1.412323 |
| C31 | H35 | 1.097609 |
| C31 | C34 | 1.522305 |
| C31 | C33 | 1.523025 |
| C33 | H36 | 1.092761 |
| C33 | H38 | 1.093947 |
| C33 | H37 | 1.094384 |
| C34 | H39 | 1.094400 |
| C34 | H41 | 1.093875 |
| C34 | H40 | 1.094516 |
Solvation input
| CPCM Dielectric | -0.05862774Eh |
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 | -1779.73729890 | Eh |
| Nuclear Repulsion | 2448.87327899 | Eh |
| Electronic Energy | -4228.61057788 | Eh |
| One Electron Energy | -7306.32428475 | Eh |
| Two Electron Energy | 3077.71370686 | Eh |
| Potential Energy | -3561.00337413 | Eh |
| Kinetic Energy | 1781.26607523 | Eh |
| Virial Ratio | 1.99914175 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.43919 | -12.50379 | -0.06461 |
| y | 13.69877 | -13.48905 | 0.20972 |
| z | 18.15267 | -17.86982 | 0.28285 |
| μ [Debye] | 0.90994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1779.7372989 | Eh |
| Final Single Point Energy | -1780.79301443 | |
| CPCM Dielectric | -0.05862774 | Eh |
| Nuclear Repulsion | 2448.87327899 | Eh |
Report data
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