Kadethrin_CONF147_gas

Title:	Kadethrin_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460834
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_CONF147_gas
S	-1.395483	-2.270451	1.111575
O	2.313180	2.164253	-0.804318
O	2.723723	0.969354	1.040205
O	0.812568	-3.020992	2.351441
O	-1.544093	1.854612	1.337507
C	4.578539	-0.759747	-0.730324
C	3.215071	-1.340450	-0.882885
C	3.433844	0.160291	-1.097979
C	5.243456	-0.692439	0.622677
C	5.555795	-1.030387	-1.851530
C	2.412664	-1.829638	0.256261
C	2.809580	1.110351	-0.151356
C	1.097661	-2.027827	0.181017
C	0.205179	-1.753440	-0.984818
C	0.349229	-2.524298	1.364475
C	-1.150411	-1.329795	-0.423088
C	1.609152	3.133974	-0.019918
C	0.215580	2.715059	0.298874
C	-0.962107	2.977309	-0.471953
C	-0.210333	2.022536	1.383377
C	-2.000223	2.435886	0.207502
C	-3.461791	2.362524	-0.059506
C	-3.934879	0.969706	-0.403468
C	-4.088782	0.584154	-1.730539
C	-4.204163	0.042563	0.598135
C	-4.514278	-0.696229	-2.053164
C	-4.626619	-1.239447	0.279831
C	-4.786453	-1.612095	-1.047194
H	3.027044	-1.870537	-1.812617
H	3.409413	0.488807	-2.130532
H	5.768277	-1.629707	0.815872
H	5.985339	0.107353	0.636432
H	4.556765	-0.512469	1.443512
H	6.065931	-1.981579	-1.691822
H	5.063135	-1.080072	-2.823593
H	6.315472	-0.249022	-1.904373
H	2.910895	-2.047239	1.193864
H	0.087540	-2.661720	-1.584439
H	0.602208	-0.976954	-1.640535
H	-1.972609	-1.536333	-1.103790
H	-1.159389	-0.267786	-0.190950
H	2.166424	3.359968	0.889999
H	1.599326	4.030728	-0.638298
H	-1.020842	3.510476	-1.407698
H	0.308253	1.597891	2.226723
H	-4.014535	2.737016	0.806994
H	-3.684201	3.043287	-0.882706
H	-3.878246	1.294082	-2.521886
H	-4.079014	0.320808	1.637125
H	-4.636027	-0.977253	-3.091269
H	-4.826012	-1.949842	1.070957
H	-5.118816	-2.611477	-1.295053

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	1.816613
S1	C15	1.781128
O2	C17	1.432235
O2	C12	1.335471
O3	C12	1.202942
O4	C15	1.198119
O5	C20	1.345072
O5	C21	1.350128
C6	C8	1.513924
C6	C9	1.509058
C6	C7	1.489811
C6	C10	1.511747
C7	H29	1.086622
C7	C11	1.476758
C7	C8	1.531780
C8	H30	1.083829
C8	C12	1.479329
C9	H33	1.085221
C9	H32	1.090984
C9	H31	1.091436
C10	H35	1.090912
C10	H34	1.091106
C10	H36	1.091070
C11	C13	1.331981
C11	H37	1.083828
C13	C15	1.485667
C13	C14	1.493648
C14	C16	1.527298
C14	H38	1.094695
C14	H39	1.091113
C16	H41	1.087121
C16	H40	1.087209
C17	H42	1.090676
C17	H43	1.089338
C17	C18	1.489685
C18	C20	1.355410
C18	C19	1.431746
C19	H44	1.078580
C19	C21	1.353692
C20	H45	1.077259
C21	C22	1.487567
C22	H46	1.093889
C22	H47	1.091129
C22	C23	1.510650
C23	C24	1.390487
C23	C25	1.391157
C24	H48	1.083768
C24	C26	1.387269
C25	H49	1.082859
C25	C27	1.386844
C26	C28	1.387395
C26	H50	1.082340
C27	H51	1.081804
C27	C28	1.387591
C28	H52	1.081972

Total SCF energy

	Value	Units
Total Energy	-1590.07903910	Eh
Nuclear Repulsion	2851.75162097	Eh
Electronic Energy	-4441.83066007	Eh
One Electron Energy	-7843.44102303	Eh
Two Electron Energy	3401.61036296	Eh
Potential Energy	-3174.36632659	Eh
Kinetic Energy	1584.28728749	Eh
Virial Ratio	2.00365575
Dispersion correction	-0.031942531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.79730	-12.72938	0.06791
y	1.41975	-0.21946	1.20029
z	-13.31491	11.21485	-2.10005
μ [Debye]			6.15069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0790391	Eh
Final Single Point Energy	-1590.11098164
Nuclear Repulsion	2851.75162097	Eh
Dispersion correction	-0.031942531	Eh

Report data

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