GENERAL INFO
| Title: | /Principal_dataset/3j 3j-f_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328690 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C13H12N6O2S3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C20 | 1.665991 |
| S2 | C18 | 1.665943 |
| N3 | C21 | 1.327761 |
| N3 | H28 | 1.024334 |
| N3 | H27 | 1.008291 |
| N4 | C15 | 1.332735 |
| N4 | H29 | 1.019490 |
| N4 | H30 | 1.009091 |
| O5 | C24 | 1.242539 |
| O6 | C14 | 1.240661 |
| C7 | C11 | 1.514375 |
| C7 | C13 | 1.511318 |
| C7 | H33 | 1.094353 |
| C7 | C23 | 1.509221 |
| C8 | H34 | 1.080826 |
| C8 | C9 | 1.362512 |
| C8 | S10 | 1.705366 |
| C9 | C11 | 1.422788 |
| C9 | H35 | 1.082623 |
| S10 | C12 | 1.704911 |
| C11 | C12 | 1.365738 |
| C12 | H36 | 1.080691 |
| C13 | C14 | 1.413512 |
| C13 | C15 | 1.387002 |
| C14 | N16 | 1.393199 |
| C15 | N17 | 1.369909 |
| N16 | H32 | 1.012254 |
| N16 | C18 | 1.343634 |
| N17 | C18 | 1.351828 |
| N17 | H26 | 1.012007 |
| N19 | C20 | 1.351321 |
| N19 | H25 | 1.012328 |
| N19 | C21 | 1.371716 |
| C20 | N22 | 1.345147 |
| C21 | C23 | 1.385152 |
| N22 | C24 | 1.391034 |
| N22 | H31 | 1.012338 |
| C23 | C24 | 1.413143 |
Solvation input
| CPCM Dielectric | -0.06803988Eh |
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 | -2175.19341446 | Eh |
| Nuclear Repulsion | 2534.06756039 | Eh |
| Electronic Energy | -4709.26097484 | Eh |
| One Electron Energy | -8026.15703890 | Eh |
| Two Electron Energy | 3316.89606406 | Eh |
| Potential Energy | -4344.24177411 | Eh |
| Kinetic Energy | 2169.04835965 | Eh |
| Virial Ratio | 2.00283306 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.18682 | -2.17127 | 0.01554 |
| y | 0.57461 | -0.73994 | -0.16533 |
| z | 2.39875 | -2.15905 | 0.23971 |
| μ [Debye] | 0.74121 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2175.19341446 | Eh |
| Final Single Point Energy | -2175.24856922 | |
| CPCM Dielectric | -0.06803988 | Eh |
| Nuclear Repulsion | 2534.06756039 | Eh |
Report data
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