GENERAL INFO
| Title: | Carbosulfan_CONF76_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386678 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H32N2O3S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N5 | 1.653697 |
| S1 | N6 | 1.721638 |
| O2 | C10 | 1.341891 |
| O2 | C7 | 1.450678 |
| O3 | C14 | 1.369736 |
| O3 | C23 | 1.351355 |
| O4 | C23 | 1.199576 |
| N5 | C18 | 1.460920 |
| N5 | C17 | 1.453746 |
| N6 | C23 | 1.366108 |
| N6 | C26 | 1.454329 |
| C7 | C8 | 1.548420 |
| C7 | C11 | 1.515122 |
| C7 | C12 | 1.521383 |
| C8 | H27 | 1.094796 |
| C8 | H28 | 1.091417 |
| C8 | C9 | 1.499199 |
| C9 | C13 | 1.381503 |
| C9 | C10 | 1.383475 |
| C10 | C14 | 1.382656 |
| C11 | H29 | 1.090796 |
| C11 | H31 | 1.090399 |
| C11 | H30 | 1.090815 |
| C12 | H34 | 1.090846 |
| C12 | H32 | 1.090946 |
| C12 | H33 | 1.089951 |
| C13 | C15 | 1.390994 |
| C13 | H35 | 1.082378 |
| C14 | C16 | 1.384953 |
| C15 | C16 | 1.389344 |
| C15 | H36 | 1.081190 |
| C16 | H37 | 1.082095 |
| C17 | H38 | 1.095321 |
| C17 | H39 | 1.092749 |
| C17 | C19 | 1.529028 |
| C18 | C20 | 1.520977 |
| C18 | H41 | 1.093561 |
| C18 | H40 | 1.095939 |
| C19 | C21 | 1.526210 |
| C19 | H42 | 1.094910 |
| C19 | H43 | 1.092339 |
| C20 | H44 | 1.093295 |
| C20 | H45 | 1.091604 |
| C20 | C22 | 1.527874 |
| C21 | H46 | 1.094600 |
| C21 | H47 | 1.092730 |
| C21 | C24 | 1.523849 |
| C22 | H48 | 1.094807 |
| C22 | C25 | 1.523952 |
| C22 | H49 | 1.092789 |
| C24 | H52 | 1.091634 |
| C24 | H50 | 1.090426 |
| C24 | H51 | 1.090022 |
| C25 | H55 | 1.091128 |
| C25 | H53 | 1.090515 |
| C25 | H54 | 1.090697 |
| C26 | H56 | 1.088857 |
| C26 | H58 | 1.086179 |
| C26 | H57 | 1.091368 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89919911 | Eh |
| Nuclear Repulsion | 2845.54798021 | Eh |
| Electronic Energy | -4360.44717932 | Eh |
| One Electron Energy | -7729.11132413 | Eh |
| Two Electron Energy | 3368.66414481 | Eh |
| Potential Energy | -3024.03201739 | Eh |
| Kinetic Energy | 1509.13281828 | Eh |
| Virial Ratio | 2.00382099 | |
| Dispersion correction | -0.035971555 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.23678 | 14.18194 | -0.05484 |
| y | -14.77560 | 13.97425 | -0.80136 |
| z | -24.30385 | 23.26288 | -1.04098 |
| μ [Debye] | 3.34206 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89919911 | Eh |
| Final Single Point Energy | -1514.93517067 | |
| Nuclear Repulsion | 2845.54798021 | Eh |
| Dispersion correction | -0.035971555 | Eh |
Report data
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