GENERAL INFO
| Title: | Carbosulfan_CONF67_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386687 |
| 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 | 1.653203 |
| S1 | N6 | 1.721418 |
| O2 | C10 | 1.342499 |
| O2 | C7 | 1.450045 |
| O3 | C23 | 1.352667 |
| O3 | C14 | 1.370238 |
| O4 | C23 | 1.199794 |
| N5 | C18 | 1.453116 |
| N5 | C17 | 1.461468 |
| N6 | C23 | 1.364963 |
| N6 | C26 | 1.454726 |
| C7 | C8 | 1.548437 |
| C7 | C12 | 1.515019 |
| C7 | C11 | 1.521052 |
| C8 | H27 | 1.091434 |
| C8 | H28 | 1.094831 |
| C8 | C9 | 1.499611 |
| C9 | C10 | 1.383150 |
| C9 | C13 | 1.381521 |
| C10 | C14 | 1.382525 |
| C11 | H30 | 1.090807 |
| C11 | H31 | 1.089991 |
| C11 | H29 | 1.090994 |
| C12 | H32 | 1.090709 |
| C12 | H33 | 1.090385 |
| C12 | H34 | 1.090871 |
| C13 | H35 | 1.082356 |
| C13 | C15 | 1.391135 |
| C14 | C16 | 1.384557 |
| C15 | C16 | 1.389683 |
| C15 | H36 | 1.081189 |
| C16 | H37 | 1.082129 |
| C17 | H38 | 1.092666 |
| C17 | H39 | 1.096033 |
| C17 | C19 | 1.520525 |
| C18 | H40 | 1.091220 |
| C18 | C20 | 1.528072 |
| C18 | H41 | 1.097025 |
| C19 | H42 | 1.091385 |
| C19 | H43 | 1.093416 |
| C19 | C21 | 1.527466 |
| C20 | H45 | 1.093394 |
| C20 | C22 | 1.526291 |
| C20 | H44 | 1.093112 |
| C21 | C24 | 1.523702 |
| C21 | H46 | 1.094833 |
| C21 | H47 | 1.092802 |
| C22 | C25 | 1.523602 |
| C22 | H49 | 1.094639 |
| C22 | H48 | 1.092703 |
| C24 | H51 | 1.091069 |
| C24 | H52 | 1.090837 |
| C24 | H50 | 1.090514 |
| C25 | H54 | 1.091624 |
| C25 | H53 | 1.090024 |
| C25 | H55 | 1.090400 |
| C26 | H57 | 1.089677 |
| C26 | H56 | 1.091223 |
| C26 | H58 | 1.086280 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.89933599 | Eh |
| Nuclear Repulsion | 2859.38763583 | Eh |
| Electronic Energy | -4374.28697181 | Eh |
| One Electron Energy | -7756.77069486 | Eh |
| Two Electron Energy | 3382.48372304 | Eh |
| Potential Energy | -3024.03886904 | Eh |
| Kinetic Energy | 1509.13953305 | Eh |
| Virial Ratio | 2.00381661 | |
| Dispersion correction | -0.036675033 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.52386 | 3.64235 | 0.11850 |
| y | -1.16024 | 0.55026 | -0.60997 |
| z | -28.95172 | 27.74957 | -1.20214 |
| μ [Debye] | 3.43966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.89933599 | Eh |
| Final Single Point Energy | -1514.93601102 | |
| Nuclear Repulsion | 2859.38763583 | Eh |
| Dispersion correction | -0.036675033 | Eh |
Report data
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