Kadethrin_CONF116_gas

Title:	Kadethrin_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460824
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_CONF116_gas
S	-1.101092	-1.756896	-2.541482
O	2.408260	2.233761	0.410747
O	1.687171	0.531979	1.667379
O	-0.457444	-3.080751	-0.353077
O	-1.573883	2.690397	-1.466912
C	4.297609	-0.924005	0.942311
C	3.435277	-1.106658	-0.261994
C	3.656133	0.293227	0.321947
C	3.872225	-1.450368	2.291238
C	5.789519	-1.031380	0.718972
C	2.093978	-1.721561	-0.224237
C	2.486210	0.995454	0.898494
C	1.228265	-1.606633	-1.232355
C	1.421035	-0.828915	-2.495368
C	-0.088014	-2.284654	-1.167627
C	0.037575	-0.418658	-3.001165
C	1.276329	3.023241	0.799108
C	0.035418	2.660608	0.060609
C	-0.956107	1.688039	0.409507
C	-0.402101	3.229847	-1.088115
C	-1.911101	1.753708	-0.547433
C	-3.185798	1.015098	-0.763029
C	-3.641548	0.330900	0.497967
C	-4.288799	1.057358	1.493326
C	-3.396265	-1.020359	0.705662
C	-4.686212	0.445585	2.670825
C	-3.791958	-1.636188	1.885272
C	-4.437571	-0.905772	2.870068
H	3.958711	-1.256135	-1.202444
H	4.312206	0.933486	-0.256445
H	2.801923	-1.410608	2.464793
H	4.198410	-2.486851	2.394244
H	4.350337	-0.875624	3.085794
H	6.112291	-2.071728	0.784130
H	6.088498	-0.653670	-0.259915
H	6.336396	-0.464231	1.473810
H	1.800573	-2.299891	0.644225
H	1.915810	-1.452591	-3.246451
H	2.042963	0.054615	-2.342903
H	0.015555	-0.285342	-4.080766
H	-0.291967	0.506017	-2.530818
H	1.118590	2.952862	1.876289
H	1.571230	4.045931	0.567925
H	-0.952947	1.035045	1.265860
H	-0.003478	4.015233	-1.710879
H	-3.952864	1.713797	-1.109815
H	-3.059060	0.275745	-1.560283
H	-4.479337	2.113943	1.344786
H	-2.889284	-1.598685	-0.056391
H	-5.190887	1.023214	3.434371
H	-3.590057	-2.689025	2.030877
H	-4.746949	-1.385343	3.789486

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	1.816247
S1	C15	1.786710
O2	C12	1.333183
O2	C17	1.433656
O3	C12	1.201855
O4	C15	1.197389
O5	C20	1.344458
O5	C21	1.355191
C6	C10	1.512351
C6	C9	1.509176
C6	C7	1.492424
C6	C8	1.509303
C7	C11	1.476013
C7	H29	1.086634
C7	C8	1.532789
C8	H30	1.083928
C8	C12	1.481300
C9	H33	1.090982
C9	H32	1.091469
C9	H31	1.085011
C10	H34	1.091216
C10	H36	1.091106
C10	H35	1.090996
C11	C13	1.333780
C11	H37	1.083872
C13	C14	1.495730
C13	C15	1.482057
C14	C16	1.529086
C14	H39	1.091176
C14	H38	1.094486
C16	H41	1.088507
C16	H40	1.088024
C17	H43	1.089177
C17	H42	1.090942
C17	C18	1.488873
C18	C19	1.432041
C18	C20	1.354630
C19	H44	1.076918
C19	C21	1.353536
C20	H45	1.078687
C21	C22	1.488919
C22	H46	1.093998
C22	C23	1.505306
C22	H47	1.094678
C23	C25	1.388957
C23	C24	1.391910
C24	H48	1.083855
C24	C26	1.385174
C25	C27	1.388272
C25	H49	1.082689
C26	C28	1.388411
C26	H50	1.082291
C27	H51	1.081864
C27	C28	1.385694
C28	H52	1.082143

Total SCF energy

	Value	Units
Total Energy	-1590.07909577	Eh
Nuclear Repulsion	2849.45554783	Eh
Electronic Energy	-4439.53464360	Eh
One Electron Energy	-7839.02000333	Eh
Two Electron Energy	3399.48535972	Eh
Potential Energy	-3174.35892055	Eh
Kinetic Energy	1584.27982478	Eh
Virial Ratio	2.00366051
Dispersion correction	-0.031023760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.36702	-14.75862	1.60840
y	-0.16505	1.39928	1.23423
z	6.51477	-7.16852	-0.65375
μ [Debye]			5.41449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07909577	Eh
Final Single Point Energy	-1590.11011953
Nuclear Repulsion	2849.45554783	Eh
Dispersion correction	-0.031023760	Eh

Report data

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