GENERAL INFO
| Title: | propoxycarbazone-Na_CONF131_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429681 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18N4O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O4 | 1.444882 |
| S1 | N11 | 1.682059 |
| S1 | O3 | 1.439620 |
| S1 | C13 | 1.781755 |
| O2 | C14 | 1.309675 |
| O2 | C18 | 1.435883 |
| O5 | C16 | 1.213871 |
| O6 | C17 | 1.195120 |
| O7 | C25 | 1.324969 |
| O7 | C27 | 1.424470 |
| O8 | C25 | 1.197609 |
| N9 | C21 | 1.441847 |
| N9 | C16 | 1.373360 |
| N9 | C14 | 1.367672 |
| N10 | C16 | 1.379852 |
| N10 | C17 | 1.407568 |
| N10 | N12 | 1.373644 |
| N11 | H28 | 1.018282 |
| N11 | C17 | 1.366978 |
| N12 | C14 | 1.279530 |
| C13 | C19 | 1.386650 |
| C13 | C15 | 1.396035 |
| C15 | C25 | 1.495528 |
| C15 | C22 | 1.388808 |
| C18 | C20 | 1.511476 |
| C18 | H30 | 1.093406 |
| C18 | H29 | 1.093451 |
| C19 | C23 | 1.385414 |
| C19 | H31 | 1.079558 |
| C20 | H33 | 1.092321 |
| C20 | C26 | 1.522541 |
| C20 | H32 | 1.092294 |
| C21 | H35 | 1.088254 |
| C21 | H34 | 1.086247 |
| C21 | H36 | 1.088075 |
| C22 | C24 | 1.385686 |
| C22 | H37 | 1.081463 |
| C23 | C24 | 1.383944 |
| C23 | H38 | 1.081255 |
| C24 | H39 | 1.081611 |
| C26 | H41 | 1.090593 |
| C26 | H40 | 1.088796 |
| C26 | H42 | 1.090519 |
| C27 | H44 | 1.089641 |
| C27 | H45 | 1.086027 |
| C27 | H43 | 1.089758 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1726.37191944 | Eh |
| Nuclear Repulsion | 2832.46497968 | Eh |
| Electronic Energy | -4558.83689912 | Eh |
| One Electron Energy | -7996.52698793 | Eh |
| Two Electron Energy | 3437.69008882 | Eh |
| Potential Energy | -3446.60551765 | Eh |
| Kinetic Energy | 1720.23359821 | Eh |
| Virial Ratio | 2.00356831 | |
| Dispersion correction | -0.023079149 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.85845 | -31.25789 | 3.60056 |
| y | -10.98534 | 9.98408 | -1.00127 |
| z | 2.67722 | -1.76040 | 0.91682 |
| μ [Debye] | 9.78084 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1726.37191944 | Eh |
| Final Single Point Energy | -1726.39499859 | |
| Nuclear Repulsion | 2832.46497968 | Eh |
| Dispersion correction | -0.023079149 | Eh |
Report data
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