Kadethrin_CONF163_gas

Title:	Kadethrin_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460838
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_CONF163_gas
S	0.088925	1.494180	-3.855699
O	2.323543	1.333485	0.705603
O	1.872640	0.287072	2.635458
O	-1.295173	0.005708	-2.182162
O	-1.764451	2.522476	-0.449846
C	2.372949	-2.271148	0.940956
C	2.359627	-1.531091	-0.373471
C	2.960256	-0.898855	0.868343
C	1.072285	-2.509129	1.670038
C	3.347207	-3.417251	1.072160
C	1.117581	-1.009445	-0.977044
C	2.314924	0.278554	1.520259
C	1.098666	-0.125949	-1.976623
C	2.274788	0.561278	-2.590005
C	-0.196155	0.333513	-2.532415
C	1.858586	1.098963	-3.959885
C	1.552695	2.482899	1.088330
C	0.136417	2.311962	0.672273
C	-0.811749	1.366597	1.178894
C	-0.504919	2.974184	-0.319396
C	-1.939667	1.532115	0.449662
C	-3.256289	0.836938	0.468526
C	-3.155594	-0.475807	1.198211
C	-3.393418	-0.550857	2.565484
C	-2.777650	-1.631047	0.519408
C	-3.253066	-1.752300	3.245926
C	-2.644686	-2.834083	1.195278
C	-2.879192	-2.898476	2.561659
H	3.101950	-1.842855	-1.104263
H	4.045254	-0.828467	0.869956
H	1.250937	-2.626852	2.738493
H	0.341750	-1.710378	1.559239
H	0.605968	-3.425225	1.303446
H	3.608875	-3.584637	2.118143
H	2.914790	-4.340879	0.684136
H	4.273226	-3.230724	0.525763
H	0.164807	-1.364680	-0.597473
H	3.139500	-0.097747	-2.686002
H	2.577695	1.385701	-1.940539
H	2.007441	0.355790	-4.742914
H	2.412432	1.994543	-4.234185
H	1.641245	2.657416	2.161446
H	2.010949	3.323160	0.567209
H	-0.667851	0.660430	1.979125
H	-0.199503	3.759668	-0.991851
H	-4.014118	1.471772	0.939352
H	-3.585308	0.671980	-0.559963
H	-3.687771	0.341177	3.105934
H	-2.579959	-1.580718	-0.543780
H	-3.439257	-1.792664	4.311170
H	-2.357722	-3.725450	0.652094
H	-2.774756	-3.837598	3.088978

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	1.783115
S1	C16	1.816246
O2	C12	1.332898
O2	C17	1.435911
O3	C12	1.199732
O4	C15	1.199155
O5	C20	1.344425
O5	C21	1.349307
C6	C10	1.509949
C6	C9	1.509941
C6	C8	1.494453
C6	C7	1.508503
C7	C8	1.517425
C7	C11	1.476175
C7	H29	1.087335
C8	H30	1.087280
C8	C12	1.492561
C9	H33	1.091363
C9	H31	1.089666
C9	H32	1.088100
C10	H34	1.091132
C10	H36	1.091262
C10	H35	1.091163
C11	C13	1.334197
C11	H37	1.085378
C13	C14	1.493915
C13	C15	1.482083
C14	C16	1.529346
C14	H39	1.092352
C14	H38	1.091447
C16	H41	1.088140
C16	H40	1.089770
C17	H43	1.089772
C17	H42	1.090814
C17	C18	1.485990
C18	C19	1.431572
C18	C20	1.353978
C19	H44	1.076916
C19	C21	1.353283
C20	H45	1.078174
C21	C22	1.489000
C22	H46	1.094987
C22	H47	1.092362
C22	C23	1.505284
C23	C24	1.389830
C23	C25	1.392191
C24	C26	1.387864
C24	H48	1.083723
C25	H49	1.082582
C25	C27	1.386281
C26	C28	1.386262
C26	H50	1.082147
C27	H51	1.082558
C27	C28	1.387853
C28	H52	1.082092

Total SCF energy

	Value	Units
Total Energy	-1590.07316181	Eh
Nuclear Repulsion	2938.39815917	Eh
Electronic Energy	-4528.47132097	Eh
One Electron Energy	-8017.22206874	Eh
Two Electron Energy	3488.75074776	Eh
Potential Energy	-3174.35451130	Eh
Kinetic Energy	1584.28134949	Eh
Virial Ratio	2.00365580
Dispersion correction	-0.035360427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.92565	-8.27789	1.64776
y	-16.22666	16.04581	-0.18085
z	8.81692	-9.20791	-0.39099
μ [Debye]			4.32905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.07316181	Eh
Final Single Point Energy	-1590.10852223
Nuclear Repulsion	2938.39815917	Eh
Dispersion correction	-0.035360427	Eh

Report data

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