Kadethrin_CONF101_water

Title:	Kadethrin_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411488
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_CONF101_water
S	-0.790414	-2.953442	0.780286
O	2.417786	1.635556	0.054298
O	2.315805	1.606724	-2.176694
O	0.537465	-1.598476	2.598724
O	-1.755269	0.641549	1.119064
C	4.926878	0.010922	-0.012699
C	3.828777	-0.985684	-0.186124
C	3.911353	0.240848	-1.109818
C	5.025937	0.885250	1.214258
C	6.287060	-0.407652	-0.524432
C	2.701085	-1.132145	0.749902
C	2.814700	1.227536	-1.138498
C	1.631115	-1.884856	0.473058
C	1.380482	-2.663213	-0.779541
C	0.547864	-2.023460	1.465350
C	-0.125863	-2.879257	-0.911191
C	1.256970	2.477138	0.170729
C	0.013563	1.668633	0.256373
C	-0.718822	1.030924	-0.799765
C	-0.664297	1.387520	1.393550
C	-1.782749	0.426549	-0.220987
C	-2.949829	-0.312803	-0.767405
C	-4.219875	0.492396	-0.636253
C	-4.979893	0.434951	0.528789
C	-4.624055	1.343430	-1.660713
C	-6.119401	1.215820	0.668592
C	-5.765484	2.121954	-1.525691
C	-6.514898	2.063103	-0.357899
H	4.092919	-1.902811	-0.704063
H	4.257048	0.014956	-2.111350
H	5.698556	0.412203	1.931248
H	5.455373	1.854181	0.956508
H	4.086058	1.066772	1.725725
H	6.824983	-0.970071	0.240356
H	6.213623	-1.036780	-1.411960
H	6.888391	0.465681	-0.782074
H	2.746371	-0.624051	1.706791
H	1.887097	-3.630249	-0.721212
H	1.760692	-2.150366	-1.663346
H	-0.367431	-3.803999	-1.429635
H	-0.605233	-2.052408	-1.433484
H	1.409280	3.032540	1.094294
H	1.221137	3.193304	-0.649777
H	-0.492765	1.038160	-1.853975
H	-0.498721	1.651246	2.426662
H	-2.746864	-0.531387	-1.816347
H	-3.059270	-1.272091	-0.254043
H	-4.682000	-0.229133	1.331470
H	-4.040591	1.396158	-2.572408
H	-6.700174	1.160884	1.580285
H	-6.069937	2.775149	-2.333337
H	-7.403937	2.670711	-0.250241

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	1.767814
S1	C16	1.818853
O2	C17	1.438510
O2	C12	1.321659
O3	C12	1.212654
O4	C15	1.210478
O5	C21	1.357467
O5	C20	1.349828
C6	C7	1.493026
C6	C10	1.512339
C6	C8	1.512556
C6	C9	1.509863
C7	C11	1.472849
C7	H29	1.085888
C7	C8	1.537664
C8	H30	1.083328
C8	C12	1.475474
C9	H32	1.090723
C9	H31	1.090992
C9	H33	1.085321
C10	H35	1.090367
C10	H34	1.091136
C10	H36	1.091187
C11	H37	1.084365
C11	C13	1.337181
C13	C15	1.475563
C13	C14	1.495881
C14	H39	1.090267
C14	H38	1.093261
C14	C16	1.527443
C16	H41	1.089158
C16	H40	1.087330
C17	H42	1.088413
C17	H43	1.089682
C17	C18	1.485623
C18	C19	1.434743
C18	C20	1.353400
C19	H44	1.078199
C19	C21	1.353586
C20	H45	1.079021
C21	C22	1.485695
C22	H47	1.093504
C22	C23	1.509491
C22	H46	1.090529
C23	C24	1.392211
C23	C25	1.391811
C24	H48	1.083533
C24	C26	1.388445
C25	H49	1.083697
C25	C27	1.388233
C26	H50	1.082358
C26	C28	1.388521
C27	H51	1.082427
C27	C28	1.388821
C28	H52	1.082205

Solvation input


CPCM Dielectric	-0.04560698Eh
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	-1590.09380362	Eh
Nuclear Repulsion	2819.84426003	Eh
Electronic Energy	-4409.93806365	Eh
One Electron Energy	-7780.55762525	Eh
Two Electron Energy	3370.61956160	Eh
Potential Energy	-3174.31817004	Eh
Kinetic Energy	1584.22436642	Eh
Virial Ratio	2.00370493
Dispersion correction	-0.031139202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.12774	-13.62691	1.50082
y	2.41584	-2.97191	-0.55607
z	-6.49939	5.03690	-1.46249
μ [Debye]			5.51081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09380362	Eh
Final Single Point Energy	-1590.12494282
CPCM Dielectric	-0.04560698	Eh
Nuclear Repulsion	2819.84426003	Eh
Dispersion correction	-0.031139202	Eh

Report data

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