GENERAL INFO
| Title: | Carbosulfan_CONF377_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386739 |
| 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 | 1.659206 |
| S1 | N6 | 1.715119 |
| O2 | C10 | 1.341815 |
| O2 | C7 | 1.450495 |
| O3 | C14 | 1.371064 |
| O3 | C23 | 1.350681 |
| O4 | C23 | 1.199408 |
| N5 | C18 | 1.456770 |
| N5 | C17 | 1.460619 |
| N6 | C23 | 1.369225 |
| N6 | C26 | 1.454045 |
| C7 | C11 | 1.520964 |
| C7 | C12 | 1.515219 |
| C7 | C8 | 1.548641 |
| C8 | H27 | 1.091479 |
| C8 | C9 | 1.499041 |
| C8 | H28 | 1.094720 |
| C9 | C10 | 1.384440 |
| C9 | C13 | 1.381128 |
| C10 | C14 | 1.382690 |
| C11 | H30 | 1.090895 |
| C11 | H29 | 1.089848 |
| C11 | H31 | 1.090796 |
| C12 | H33 | 1.090428 |
| C12 | H34 | 1.090604 |
| C12 | H32 | 1.090871 |
| C13 | H35 | 1.082451 |
| C13 | C15 | 1.390924 |
| C14 | C16 | 1.385336 |
| C15 | H36 | 1.081185 |
| C15 | C16 | 1.388678 |
| C16 | H37 | 1.082075 |
| C17 | C19 | 1.520090 |
| C17 | H38 | 1.096983 |
| C17 | H39 | 1.092022 |
| C18 | C20 | 1.523548 |
| C18 | H41 | 1.091252 |
| C18 | H40 | 1.099360 |
| C19 | C21 | 1.525679 |
| C19 | H43 | 1.094380 |
| C19 | H42 | 1.091413 |
| C20 | H44 | 1.094491 |
| C20 | H45 | 1.093375 |
| C20 | C22 | 1.523650 |
| C21 | H47 | 1.092765 |
| C21 | H46 | 1.092488 |
| C21 | C24 | 1.523354 |
| C22 | H48 | 1.094240 |
| C22 | H49 | 1.094155 |
| C22 | C25 | 1.521756 |
| C24 | H50 | 1.091036 |
| C24 | H51 | 1.091902 |
| C24 | H52 | 1.090569 |
| C25 | H54 | 1.090002 |
| C25 | H55 | 1.090950 |
| C25 | H53 | 1.091007 |
| C26 | H56 | 1.088112 |
| C26 | H58 | 1.091562 |
| C26 | H57 | 1.086854 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90168826 | Eh |
| Nuclear Repulsion | 2759.85984877 | Eh |
| Electronic Energy | -4274.76153704 | Eh |
| One Electron Energy | -7557.76445438 | Eh |
| Two Electron Energy | 3283.00291735 | Eh |
| Potential Energy | -3024.04827116 | Eh |
| Kinetic Energy | 1509.14658290 | Eh |
| Virial Ratio | 2.00381348 | |
| Dispersion correction | -0.032568639 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.18055 | 19.00598 | -0.17457 |
| y | -1.01610 | 0.46408 | -0.55202 |
| z | -33.41754 | 32.40816 | -1.00938 |
| μ [Debye] | 2.95774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90168826 | Eh |
| Final Single Point Energy | -1514.9342569 | |
| Nuclear Repulsion | 2759.85984877 | Eh |
| Dispersion correction | -0.032568639 | Eh |
Report data
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