Kadethrin_CONF37_gas

Title:	Kadethrin_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460852
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF37_gas
S	-1.328708	-2.370150	1.986356
O	2.496617	1.361356	0.462474
O	2.053767	2.413008	-1.459008
O	1.085192	-1.968185	2.960417
O	-1.685782	1.445262	1.602659
C	4.082849	-0.661719	-1.192842
C	2.695885	-1.184098	-0.984452
C	2.911702	0.219995	-1.559043
C	4.983497	-0.348204	-0.023753
C	4.845039	-1.222820	-2.372382
C	2.117060	-1.398166	0.352360
C	2.453416	1.447050	-0.863989
C	0.872467	-1.825366	0.569347
C	-0.182499	-2.136604	-0.443184
C	0.414453	-2.026415	1.966326
C	-1.546312	-1.965989	0.229132
C	1.828952	2.375571	1.226418
C	0.352134	2.205582	1.173746
C	-0.564013	2.766176	0.228250
C	-0.396698	1.414441	1.979909
C	-1.783742	2.268642	0.535343
C	-3.110907	2.381624	-0.122173
C	-3.464538	1.129592	-0.893015
C	-2.704847	0.756171	-1.999031
C	-4.525008	0.320488	-0.507487
C	-3.006348	-0.394815	-2.708317
C	-4.828171	-0.836204	-1.214160
C	-4.071154	-1.196264	-2.317315
H	2.342215	-1.886387	-1.733548
H	2.727012	0.305446	-2.623508
H	5.733620	0.386948	-0.318959
H	4.467053	0.046830	0.845024
H	5.512614	-1.251424	0.284094
H	4.188467	-1.459752	-3.210423
H	5.590761	-0.510299	-2.728418
H	5.365970	-2.139389	-2.091063
H	2.739811	-1.224305	1.221226
H	-0.069884	-3.168813	-0.788128
H	-0.120180	-1.490958	-1.320189
H	-2.301690	-2.619455	-0.200314
H	-1.901899	-0.941827	0.146896
H	2.200355	2.236928	2.240233
H	2.127309	3.367436	0.884883
H	-0.327034	3.437876	-0.580037
H	-0.151940	0.795772	2.828927
H	-3.887818	2.597880	0.615186
H	-3.079116	3.237380	-0.799362
H	-1.863916	1.369409	-2.301545
H	-5.120271	0.592986	0.355489
H	-2.411058	-0.666520	-3.570437
H	-5.657909	-1.455409	-0.899623
H	-4.308900	-2.094578	-2.871704

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	1.816187
S1	C15	1.776841
O2	C17	1.434580
O2	C12	1.329930
O3	C12	1.202847
O4	C15	1.200624
O5	C20	1.343505
O5	C21	1.351560
C6	C7	1.496655
C6	C10	1.512310
C6	C8	1.510996
C6	C9	1.508717
C7	H29	1.086019
C7	C11	1.472389
C7	C8	1.532387
C8	C12	1.482832
C8	H30	1.083743
C9	H31	1.090999
C9	H32	1.085145
C9	H33	1.091119
C10	H35	1.091123
C10	H34	1.090659
C10	H36	1.091150
C11	H37	1.083040
C11	C13	1.333640
C13	C15	1.483829
C13	C14	1.495005
C14	H38	1.094132
C14	C16	1.530067
C14	H39	1.090816
C16	H41	1.087250
C16	H40	1.087216
C17	H43	1.090623
C17	C18	1.487502
C17	H42	1.088569
C18	C19	1.430928
C18	C20	1.355195
C19	C21	1.352622
C19	H44	1.077343
C20	H45	1.078652
C21	C22	1.485415
C22	H47	1.091748
C22	C23	1.512229
C22	H46	1.092729
C23	C24	1.392783
C23	C25	1.388480
C24	H48	1.083854
C24	C26	1.385192
C25	H49	1.083199
C25	C27	1.388968
C26	H50	1.082333
C26	C28	1.388890
C27	H51	1.082041
C27	C28	1.385521
C28	H52	1.082053

Total SCF energy

	Value	Units
Total Energy	-1590.07711377	Eh
Nuclear Repulsion	2894.80805134	Eh
Electronic Energy	-4484.88516511	Eh
One Electron Energy	-7929.24881335	Eh
Two Electron Energy	3444.36364824	Eh
Potential Energy	-3174.37381856	Eh
Kinetic Energy	1584.29670479	Eh
Virial Ratio	2.00364856
Dispersion correction	-0.033374293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.10833	-11.13427	-0.02594
y	-2.17927	2.11018	-0.06909
z	-15.40026	14.02342	-1.37684
μ [Debye]			3.50468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07711377	Eh
Final Single Point Energy	-1590.11048806
Nuclear Repulsion	2894.80805134	Eh
Dispersion correction	-0.033374293	Eh

Report data

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