GENERAL INFO
| Title: | Carbosulfan_CONF797_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386673 |
| 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 | N6 | 1.717555 |
| S1 | N5 | 1.653701 |
| O2 | C10 | 1.339761 |
| O2 | C7 | 1.450452 |
| O3 | C14 | 1.371769 |
| O3 | C23 | 1.350192 |
| O4 | C23 | 1.199551 |
| N5 | C18 | 1.458376 |
| N5 | C17 | 1.452039 |
| N6 | C23 | 1.368099 |
| N6 | C26 | 1.455603 |
| C7 | C11 | 1.514572 |
| C7 | C12 | 1.521910 |
| C7 | C8 | 1.547397 |
| C8 | C9 | 1.499310 |
| C8 | H28 | 1.091301 |
| C8 | H27 | 1.094847 |
| C9 | C10 | 1.385436 |
| C9 | C13 | 1.380566 |
| C10 | C14 | 1.382909 |
| C11 | H29 | 1.090272 |
| C11 | H31 | 1.090453 |
| C11 | H30 | 1.090297 |
| C12 | H34 | 1.089880 |
| C12 | H32 | 1.090886 |
| C12 | H33 | 1.090947 |
| C13 | H35 | 1.082446 |
| C13 | C15 | 1.391347 |
| C14 | C16 | 1.385673 |
| C15 | H36 | 1.081247 |
| C15 | C16 | 1.388695 |
| C16 | H37 | 1.082574 |
| C17 | C19 | 1.525253 |
| C17 | H39 | 1.096221 |
| C17 | H38 | 1.092398 |
| C18 | H41 | 1.094858 |
| C18 | H40 | 1.096122 |
| C18 | C20 | 1.520516 |
| C19 | H43 | 1.094798 |
| C19 | C21 | 1.523408 |
| C19 | H42 | 1.092853 |
| C20 | C22 | 1.522971 |
| C20 | H45 | 1.091900 |
| C20 | H44 | 1.094860 |
| C21 | H47 | 1.094420 |
| C21 | C24 | 1.521561 |
| C21 | H46 | 1.094477 |
| C22 | H49 | 1.094810 |
| C22 | H48 | 1.092121 |
| C22 | C25 | 1.522211 |
| C24 | H51 | 1.089990 |
| C24 | H50 | 1.091044 |
| C24 | H52 | 1.090994 |
| C25 | H55 | 1.090174 |
| C25 | H54 | 1.091440 |
| C25 | H53 | 1.090973 |
| C26 | H57 | 1.090322 |
| C26 | H58 | 1.086487 |
| C26 | H56 | 1.090491 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1514.90152485 | Eh |
| Nuclear Repulsion | 2703.87730114 | Eh |
| Electronic Energy | -4218.77882599 | Eh |
| One Electron Energy | -7445.94211597 | Eh |
| Two Electron Energy | 3227.16328998 | Eh |
| Potential Energy | -3024.04178334 | Eh |
| Kinetic Energy | 1509.14025849 | Eh |
| Virial Ratio | 2.00381758 | |
| Dispersion correction | -0.030346111 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.59915 | 16.58108 | -0.01807 |
| y | 11.70803 | -11.53537 | 0.17266 |
| z | -2.10651 | 2.13517 | 0.02866 |
| μ [Debye] | 0.44724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1514.90152485 | Eh |
| Final Single Point Energy | -1514.93187096 | |
| Nuclear Repulsion | 2703.87730114 | Eh |
| Dispersion correction | -0.030346111 | Eh |
Report data
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