Kadethrin_CONF36_water

Title:	Kadethrin_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460931
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_CONF36_water
S	-1.339130	-2.405938	1.988443
O	2.462336	1.359065	0.449147
O	2.132405	2.454357	-1.468924
O	1.079258	-2.065729	2.953164
O	-1.677634	1.453624	1.620432
C	4.033567	-0.677885	-1.225494
C	2.644274	-1.184434	-1.000023
C	2.866612	0.219402	-1.574999
C	4.952958	-0.365726	-0.071702
C	4.771874	-1.242219	-2.416728
C	2.085661	-1.402405	0.342380
C	2.461664	1.452109	-0.870961
C	0.841590	-1.838868	0.566211
C	-0.218127	-2.141689	-0.445789
C	0.395344	-2.075282	1.953114
C	-1.577963	-1.987497	0.233610
C	1.831359	2.395943	1.226333
C	0.353643	2.236085	1.184529
C	-0.572042	2.784698	0.238417
C	-0.380629	1.437194	1.995155
C	-1.787273	2.275150	0.544139
C	-3.111919	2.376816	-0.117028
C	-3.443852	1.127334	-0.902494
C	-2.633738	0.735709	-1.967287
C	-4.542288	0.341660	-0.572837
C	-2.918987	-0.413228	-2.689179
C	-4.830753	-0.811611	-1.294438
C	-4.020498	-1.192353	-2.353761
H	2.262612	-1.867982	-1.751903
H	2.663082	0.300099	-2.636303
H	4.456977	0.010012	0.818176
H	5.498014	-1.267081	0.212746
H	5.688847	0.380050	-0.376137
H	4.098441	-1.471212	-3.243048
H	5.519334	-0.535092	-2.780320
H	5.289381	-2.162779	-2.141687
H	2.726552	-1.234596	1.200262
H	-0.102048	-3.167134	-0.806406
H	-0.162537	-1.484311	-1.313877
H	-2.329335	-2.649792	-0.188622
H	-1.941631	-0.964351	0.172716
H	2.212012	2.247013	2.234452
H	2.148383	3.381332	0.886056
H	-0.357325	3.467237	-0.567927
H	-0.122905	0.835731	2.853453
H	-3.896556	2.574801	0.616725
H	-3.080647	3.238013	-0.787046
H	-1.768488	1.333359	-2.231141
H	-5.179313	0.631987	0.254225
H	-2.279717	-0.702677	-3.513457
H	-5.689560	-1.413145	-1.025514
H	-4.242667	-2.090604	-2.915203

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	1.819773
S1	C15	1.766064
O2	C17	1.441272
O2	C12	1.323383
O3	C12	1.212630
O4	C15	1.211581
O5	C20	1.350152
O5	C21	1.358430
C6	C7	1.495849
C6	C10	1.510830
C6	C8	1.512965
C6	C9	1.507965
C7	H29	1.085462
C7	C11	1.470240
C7	C8	1.533228
C8	C12	1.476218
C8	H30	1.083652
C9	H33	1.091052
C9	H31	1.085845
C9	H32	1.091072
C10	H35	1.091295
C10	H34	1.090300
C10	H36	1.091280
C11	H37	1.083911
C11	C13	1.337278
C13	C15	1.475983
C13	C14	1.496277
C14	H38	1.093186
C14	C16	1.527911
C14	H39	1.090327
C16	H41	1.087562
C16	H40	1.086956
C17	H43	1.089626
C17	C18	1.486925
C17	H42	1.087833
C18	C19	1.432828
C18	C20	1.354436
C19	C21	1.352735
C19	H44	1.078032
C20	H45	1.079284
C21	C22	1.483969
C22	H47	1.091587
C22	C23	1.512727
C22	H46	1.092358
C23	C24	1.394073
C23	C25	1.390151
C24	H48	1.084187
C24	C26	1.386561
C25	H49	1.083569
C25	C27	1.390667
C26	H50	1.082535
C26	C28	1.390276
C27	H51	1.082457
C27	C28	1.386955
C28	H52	1.082327

Solvation input


CPCM Dielectric	-0.04124259Eh
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	-1590.09484254	Eh
Nuclear Repulsion	2892.30027094	Eh
Electronic Energy	-4482.39511349	Eh
One Electron Energy	-7924.71556672	Eh
Two Electron Energy	3442.32045323	Eh
Potential Energy	-3174.31616280	Eh
Kinetic Energy	1584.22132026	Eh
Virial Ratio	2.00370751
Dispersion correction	-0.033338466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.86686	-10.91540	-0.04854
y	-2.10871	1.79391	-0.31480
z	-15.56761	13.48150	-2.08611
μ [Debye]			5.36392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09484254	Eh
Final Single Point Energy	-1590.12818101
CPCM Dielectric	-0.04124259	Eh
Nuclear Repulsion	2892.30027094	Eh
Dispersion correction	-0.033338466	Eh

Report data

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