Kadethrin_CONF12_gas

Title:	Kadethrin_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418355
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF12_gas
S	-1.253423	-2.226880	1.966269
O	2.493467	1.276734	0.447576
O	2.019574	2.342760	-1.458821
O	1.180396	-1.972590	2.938492
O	-1.688401	1.355038	1.706329
C	4.156545	-0.658854	-1.245998
C	2.798508	-1.236717	-1.033097
C	2.940584	0.178006	-1.590337
C	5.042208	-0.321750	-0.071787
C	4.937369	-1.159183	-2.440263
C	2.248406	-1.510490	0.311164
C	2.448016	1.379850	-0.877241
C	0.947723	-1.640104	0.567399
C	-0.188103	-1.426451	-0.377266
C	0.499699	-1.941045	1.950287
C	-1.409160	-2.177374	0.156981
C	1.816739	2.275767	1.222927
C	0.341128	2.086636	1.190366
C	-0.593513	2.580000	0.224557
C	-0.393123	1.352062	2.061425
C	-1.807177	2.103094	0.588411
C	-3.153034	2.198868	-0.034375
C	-3.525034	0.955881	-0.811596
C	-4.551456	0.120595	-0.389543
C	-2.833233	0.629381	-1.975079
C	-4.889440	-1.012883	-1.118401
C	-3.167084	-0.499568	-2.705217
C	-4.199666	-1.325085	-2.279204
H	2.461735	-1.944948	-1.786927
H	2.747218	0.272560	-2.652529
H	5.743634	0.468489	-0.343780
H	4.501691	0.008615	0.810040
H	5.630033	-1.198613	0.206797
H	5.644587	-0.404592	-2.787977
H	5.504771	-2.054454	-2.180495
H	4.286231	-1.412860	-3.277919
H	2.942751	-1.644177	1.133795
H	0.041044	-1.749005	-1.394274
H	-0.412308	-0.356593	-0.430945
H	-1.444076	-3.199723	-0.218383
H	-2.339627	-1.681947	-0.108704
H	2.198901	2.138175	2.232858
H	2.096482	3.273919	0.883778
H	-0.374612	3.202116	-0.627220
H	-0.130799	0.796894	2.948124
H	-3.908440	2.399960	0.729262
H	-3.153125	3.061651	-0.703942
H	-5.095088	0.356564	0.517199
H	-2.023052	1.265953	-2.311915
H	-5.692765	-1.651803	-0.775783
H	-2.623710	-0.733493	-3.611572
H	-4.464433	-2.205172	-2.850051

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.816653
S1	C15	1.776343
O2	C17	1.434293
O2	C12	1.329601
O3	C12	1.203741
O4	C15	1.200372
O5	C20	1.343074
O5	C21	1.350347
C6	C7	1.491146
C6	C10	1.512046
C6	C8	1.515739
C6	C9	1.508910
C7	H29	1.087781
C7	C11	1.478040
C7	C8	1.527136
C8	C12	1.481742
C8	H30	1.083782
C9	H31	1.091080
C9	H32	1.085780
C9	H33	1.091804
C10	H34	1.091087
C10	H36	1.090871
C10	H35	1.091300
C11	H37	1.084762
C11	C13	1.332003
C13	C15	1.484476
C13	C14	1.492696
C14	H38	1.091263
C14	H39	1.094416
C14	C16	1.529799
C16	H41	1.087109
C16	H40	1.089640
C17	H43	1.090681
C17	C18	1.488038
C17	H42	1.088549
C18	C19	1.431694
C18	C20	1.355532
C19	C21	1.353813
C19	H44	1.077251
C20	H45	1.078546
C21	C22	1.486057
C22	H47	1.092115
C22	C23	1.512439
C22	H46	1.092803
C23	C25	1.392438
C23	C24	1.389019
C24	H48	1.083235
C24	C26	1.389331
C25	H49	1.084009
C25	C27	1.385310
C26	C28	1.385901
C26	H50	1.082098
C27	C28	1.388953
C27	H51	1.082338
C28	H52	1.081906

Total SCF energy

	Value	Units
Total Energy	-1590.07646403	Eh
Nuclear Repulsion	2911.28294039	Eh
Electronic Energy	-4501.35940442	Eh
One Electron Energy	-7962.24026451	Eh
Two Electron Energy	3460.88086009	Eh
Potential Energy	-3174.36420128	Eh
Kinetic Energy	1584.28773724	Eh
Virial Ratio	2.00365384
Dispersion correction	-0.034546585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.15803	-11.25637	-0.09834
y	-1.84770	1.78627	-0.06143
z	-15.59068	14.25707	-1.33361
μ [Debye]			3.40255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07646403	Eh
Final Single Point Energy	-1590.11101062
Nuclear Repulsion	2911.28294039	Eh
Dispersion correction	-0.034546585	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License