Kadethrin_CONF181_water

Title:	Kadethrin_CONF181_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418266
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF181_water
S	-1.666020	-3.076021	-0.932594
O	2.663293	2.566484	-0.293457
O	2.052421	1.120284	1.298157
O	-0.324446	-2.989471	1.324632
O	-1.801653	3.185901	0.499185
C	4.293294	-0.697434	0.066275
C	3.022634	-1.047777	-0.642089
C	3.459038	0.417507	-0.518373
C	4.432823	-0.880555	1.556275
C	5.574347	-0.983357	-0.681195
C	1.844672	-1.582539	0.052502
C	2.659905	1.362473	0.280952
C	0.750455	-2.005073	-0.592090
C	0.486200	-1.937029	-2.063868
C	-0.330297	-2.684234	0.152407
C	-1.024368	-2.024880	-2.269074
C	1.836071	3.590403	0.264024
C	0.388584	3.257639	0.135355
C	-0.220999	2.409197	-0.844733
C	-0.618517	3.695183	0.922990
C	-1.545814	2.391635	-0.569374
C	-2.675946	1.615938	-1.131389
C	-3.265060	0.627346	-0.147976
C	-4.602928	0.256559	-0.260332
C	-2.497613	0.053372	0.862523
C	-5.162406	-0.663229	0.615644
C	-3.058989	-0.855728	1.748887
C	-4.393245	-1.217238	1.630315
H	3.137861	-1.411611	-1.657824
H	3.840510	0.841159	-1.439344
H	4.756204	-1.900923	1.767845
H	5.199147	-0.207124	1.943054
H	3.524198	-0.698820	2.122819
H	6.373285	-0.318634	-0.348865
H	5.897902	-2.009919	-0.501279
H	5.455961	-0.853564	-1.757306
H	1.883490	-1.697689	1.129587
H	0.973886	-2.774458	-2.569944
H	0.869767	-1.018665	-2.508492
H	-1.288370	-2.463433	-3.228353
H	-1.496300	-1.046165	-2.192985
H	2.105027	3.786113	1.304081
H	2.089893	4.478308	-0.314384
H	0.265368	1.855630	-1.633477
H	-0.647362	4.347057	1.781995
H	-3.465489	2.283240	-1.487995
H	-2.306437	1.086968	-2.013409
H	-5.214754	0.696074	-1.039572
H	-1.449806	0.312352	0.967047
H	-6.204063	-0.938646	0.511476
H	-2.449393	-1.283632	2.534042
H	-4.830859	-1.925293	2.321990

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	1.817359
S1	C15	1.764902
O2	C17	1.429507
O2	C12	1.334016
O3	C12	1.209297
O4	C15	1.211328
O5	C21	1.355777
O5	C20	1.356020
C6	C8	1.510261
C6	C9	1.507681
C6	C7	1.496361
C6	C10	1.510483
C7	H29	1.085067
C7	C11	1.468340
C7	C8	1.533888
C8	H30	1.083139
C8	C12	1.473260
C9	H31	1.091095
C9	H32	1.091036
C9	H33	1.086094
C10	H36	1.090356
C10	H35	1.091278
C10	H34	1.091147
C11	C13	1.338411
C11	H37	1.083918
C13	C14	1.496860
C13	C15	1.477687
C14	H39	1.090049
C14	H38	1.093269
C14	C16	1.526972
C16	H40	1.087310
C16	H41	1.089216
C17	C18	1.490807
C17	H42	1.091952
C17	H43	1.089659
C18	C20	1.351320
C18	C19	1.432487
C19	C21	1.353243
C19	H44	1.079401
C20	H45	1.078731
C21	C22	1.481474
C22	H47	1.092843
C22	H46	1.093544
C22	C23	1.513760
C23	C24	1.392838
C23	C25	1.392670
C24	H48	1.083845
C24	C26	1.387934
C25	C27	1.388253
C25	H49	1.084387
C26	C28	1.388557
C26	H50	1.082476
C27	C28	1.387439
C27	H51	1.082210
C28	H52	1.082249

Solvation input


CPCM Dielectric	-0.05136477Eh
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	-1590.09474749	Eh
Nuclear Repulsion	2852.00889937	Eh
Electronic Energy	-4442.10364686	Eh
One Electron Energy	-7845.43466839	Eh
Two Electron Energy	3403.33102153	Eh
Potential Energy	-3174.30095504	Eh
Kinetic Energy	1584.20620755	Eh
Virial Ratio	2.00371703
Dispersion correction	-0.031473976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.20242	-14.28164	1.92078
y	-0.65361	1.98637	1.33276
z	-5.38360	2.04335	-3.34025
μ [Debye]			10.36322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09474749	Eh
Final Single Point Energy	-1590.12622147
CPCM Dielectric	-0.05136477	Eh
Nuclear Repulsion	2852.00889937	Eh
Dispersion correction	-0.031473976	Eh

Report data

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