Kadethrin_CONF167_gas

Title:	Kadethrin_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418341
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_CONF167_gas
S	-1.242893	-2.408274	1.602488
O	2.026400	1.853559	-1.486809
O	3.150949	1.831459	0.445562
O	0.777585	-1.442568	3.002679
O	-0.973988	1.844309	1.775146
C	4.645103	-0.654275	-0.579546
C	3.241054	-1.190896	-0.573479
C	3.568035	0.158705	-1.229816
C	5.331287	-0.236624	0.699108
C	5.591972	-1.333095	-1.544624
C	2.391622	-1.222504	0.624700
C	2.934072	1.364986	-0.640727
C	1.186573	-1.795857	0.658412
C	0.473626	-2.489598	-0.459174
C	0.403880	-1.784187	1.919207
C	-1.025507	-2.350611	-0.199866
C	1.178200	2.894887	-0.986047
C	0.129399	2.370193	-0.071345
C	-1.119066	1.763313	-0.427878
C	0.154917	2.377346	1.281885
C	-1.751509	1.473242	0.735136
C	-3.084210	0.903983	1.082638
C	-3.889908	0.504874	-0.123697
C	-4.238233	-0.824183	-0.333651
C	-4.324956	1.458248	-1.041531
C	-4.991729	-1.198376	-1.437520
C	-5.074367	1.088693	-2.147079
C	-5.408670	-0.243248	-2.350424
H	3.036000	-1.977784	-1.291449
H	3.536089	0.139885	-2.313619
H	5.781333	-1.112255	1.169775
H	6.133012	0.468647	0.476582
H	4.680072	0.242640	1.421520
H	6.405124	-0.661804	-1.825110
H	6.033709	-2.220716	-1.089151
H	5.091228	-1.646616	-2.461916
H	2.746718	-0.743347	1.529592
H	0.745250	-3.549273	-0.473643
H	0.722634	-2.072524	-1.435300
H	-1.599794	-3.153087	-0.658113
H	-1.403613	-1.399086	-0.572180
H	1.773247	3.665910	-0.494618
H	0.729450	3.332461	-1.877004
H	-1.496589	1.586708	-1.422158
H	0.892674	2.707406	1.994207
H	-2.946380	0.039401	1.737829
H	-3.643695	1.641784	1.669052
H	-3.925440	-1.573914	0.383456
H	-4.075134	2.501297	-0.887588
H	-5.257138	-2.237943	-1.578753
H	-5.403953	1.842996	-2.849650
H	-5.997532	-0.531650	-3.211106

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	C15	1.789317
S1	C16	1.816332
O2	C12	1.333577
O2	C17	1.433377
O3	C12	1.201939
O4	C15	1.195939
O5	C21	1.350500
O5	C20	1.342334
C6	C8	1.497953
C6	C9	1.510045
C6	C10	1.512856
C6	C7	1.503114
C7	H29	1.084768
C7	C11	1.469070
C7	C8	1.535942
C8	C12	1.484604
C8	H30	1.084437
C9	H33	1.084276
C9	H32	1.090728
C9	H31	1.091237
C10	H34	1.091110
C10	H35	1.091081
C10	H36	1.091084
C11	H37	1.083750
C11	C13	1.334921
C13	C14	1.496185
C13	C15	1.484031
C14	H39	1.090311
C14	C16	1.527730
C14	H38	1.094029
C16	H41	1.089487
C16	H40	1.088009
C17	H42	1.090899
C17	H43	1.089336
C17	C18	1.487268
C18	C20	1.353489
C18	C19	1.433208
C19	H44	1.078103
C19	C21	1.355259
C20	H45	1.077324
C21	C22	1.490270
C22	C23	1.504554
C22	H47	1.096018
C22	H46	1.093515
C23	C25	1.393057
C23	C24	1.389893
C24	H48	1.083595
C24	C26	1.387913
C25	H49	1.083541
C25	C27	1.385794
C26	H50	1.082168
C26	C28	1.385461
C27	H51	1.082223
C27	C28	1.388227
C28	H52	1.081992

Total SCF energy

	Value	Units
Total Energy	-1590.07767914	Eh
Nuclear Repulsion	2833.98728867	Eh
Electronic Energy	-4424.06496780	Eh
One Electron Energy	-7807.75150683	Eh
Two Electron Energy	3383.68653903	Eh
Potential Energy	-3174.35777420	Eh
Kinetic Energy	1584.28009506	Eh
Virial Ratio	2.00365944
Dispersion correction	-0.030940204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.41752	-11.36067	0.05685
y	-4.05393	3.81837	-0.23556
z	-13.81605	11.61330	-2.20275
μ [Debye]			5.63272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07767914	Eh
Final Single Point Energy	-1590.10861934
Nuclear Repulsion	2833.98728867	Eh
Dispersion correction	-0.030940204	Eh

Report data

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