Kadethrin_CONF92_water

Title:	Kadethrin_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460956
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_CONF92_water
S	-0.743478	-2.848363	1.142749
O	2.385599	1.522895	0.143444
O	2.217938	1.749917	-2.071388
O	0.772712	-1.457094	2.769145
O	-1.826465	0.601423	1.202886
C	4.931709	-0.058778	-0.266313
C	3.806966	-1.032489	-0.330425
C	3.787890	0.213439	-1.224960
C	5.180517	0.780533	0.962644
C	6.215061	-0.467345	-0.953488
C	2.810493	-1.201248	0.744608
C	2.734131	1.237706	-1.100462
C	1.628427	-1.791583	0.543395
C	1.091748	-2.287238	-0.760184
C	0.665318	-1.917220	1.654202
C	-0.046704	-3.271395	-0.483075
C	1.255288	2.382385	0.377830
C	-0.009674	1.603140	0.410876
C	-0.712592	0.980050	-0.674339
C	-0.734042	1.329480	1.520410
C	-1.802468	0.385170	-0.136692
C	-2.941917	-0.360280	-0.730556
C	-4.198289	0.477669	-0.761725
C	-5.025454	0.563038	0.354958
C	-4.525535	1.213780	-1.896827
C	-6.153842	1.371640	0.338364
C	-5.656160	2.018972	-1.918174
C	-6.472055	2.103401	-0.798285
H	3.985718	-1.938557	-0.903638
H	4.013474	0.017698	-2.266175
H	5.637936	1.731289	0.686714
H	4.295491	0.997070	1.552156
H	5.883527	0.257976	1.612612
H	6.027761	-1.078373	-1.836983
H	6.782499	0.410058	-1.267834
H	6.843386	-1.045928	-0.274500
H	3.057316	-0.847885	1.739982
H	1.859180	-2.769455	-1.365973
H	0.713565	-1.439470	-1.337294
H	0.310937	-4.298788	-0.446674
H	-0.834651	-3.207025	-1.229802
H	1.443086	2.835103	1.349719
H	1.224771	3.179679	-0.364457
H	-0.448133	0.981561	-1.719245
H	-0.602190	1.586353	2.559834
H	-2.661157	-0.651501	-1.743286
H	-3.117554	-1.281108	-0.168036
H	-4.789918	-0.009873	1.243857
H	-3.891149	1.154008	-2.773195
H	-6.786789	1.429007	1.214398
H	-5.899875	2.580724	-2.810721
H	-7.352470	2.732463	-0.812365

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	1.764460
S1	C16	1.818723
O2	C17	1.439188
O2	C12	1.322917
O3	C12	1.213059
O4	C15	1.210928
O5	C21	1.357133
O5	C20	1.350658
C6	C10	1.511995
C6	C7	1.489050
C6	C8	1.517046
C6	C9	1.508868
C7	H29	1.086961
C7	C11	1.475511
C7	C8	1.533914
C8	H30	1.083204
C8	C12	1.474799
C9	H31	1.090553
C9	H33	1.090755
C9	H32	1.085211
C10	H36	1.091135
C10	H34	1.090413
C10	H35	1.091162
C11	H37	1.084692
C11	C13	1.336511
C13	C14	1.494328
C13	C15	1.475553
C14	H39	1.093064
C14	H38	1.090168
C14	C16	1.530172
C16	H41	1.087477
C16	H40	1.088471
C17	H42	1.088481
C17	H43	1.089770
C17	C18	1.486083
C18	C19	1.435279
C18	C20	1.353021
C19	H44	1.077854
C19	C21	1.353062
C20	H45	1.078782
C21	C22	1.485501
C22	H47	1.093253
C22	C23	1.510497
C22	H46	1.090531
C23	C24	1.392290
C23	C25	1.391907
C24	H48	1.083442
C24	C26	1.388298
C25	H49	1.083531
C25	C27	1.388201
C26	C28	1.388778
C26	H50	1.082289
C27	C28	1.388151
C27	H51	1.082406
C28	H52	1.082150

Solvation input


CPCM Dielectric	-0.04583025Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1590.09322547	Eh
Nuclear Repulsion	2822.96304102	Eh
Electronic Energy	-4413.05626649	Eh
One Electron Energy	-7786.77900484	Eh
Two Electron Energy	3373.72273835	Eh
Potential Energy	-3174.32185725	Eh
Kinetic Energy	1584.22863177	Eh
Virial Ratio	2.00370186
Dispersion correction	-0.031456344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.87369	-13.53448	1.33921
y	1.36075	-2.33977	-0.97901
z	-8.68888	7.10993	-1.57895
μ [Debye]			5.82124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09322547	Eh
Final Single Point Energy	-1590.12468182
CPCM Dielectric	-0.04583025	Eh
Nuclear Repulsion	2822.96304102	Eh
Dispersion correction	-0.031456344	Eh

Report data

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