Kadethrin_CONF105_water

Title:	Kadethrin_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460877
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_CONF105_water
S	-1.257592	-4.022911	0.758562
O	2.370080	2.788823	-0.562726
O	2.723070	1.434919	1.178242
O	-0.664345	-1.799803	2.023844
O	-1.310478	2.714295	1.804327
C	3.675271	-0.681671	-0.872314
C	2.181550	-0.723161	-1.085516
C	2.936187	0.609824	-1.072578
C	4.260044	-1.095497	0.455487
C	4.520326	-1.118609	-2.045511
C	1.268168	-1.118474	-0.011204
C	2.682654	1.613177	-0.017336
C	0.379935	-2.113987	-0.124517
C	0.133490	-2.997850	-1.306315
C	-0.482780	-2.456918	1.022948
C	-0.346979	-4.350708	-0.782730
C	1.844396	3.810251	0.306177
C	0.448052	3.471792	0.683488
C	-0.688505	3.454557	-0.187851
C	0.006375	3.010163	1.876195
C	-1.726646	2.982022	0.539432
C	-3.121921	2.617418	0.181765
C	-3.206412	1.171515	-0.250095
C	-3.650227	0.183940	0.622891
C	-2.794357	0.803416	-1.528854
C	-3.689676	-1.146283	0.222578
C	-2.836808	-0.522610	-1.932561
C	-3.285715	-1.502979	-1.055866
H	1.868589	-1.019744	-2.079765
H	3.033439	1.048796	-2.058687
H	3.636619	-0.866361	1.313913
H	4.424002	-2.174382	0.449236
H	5.229263	-0.618461	0.609776
H	5.512082	-0.665706	-1.994585
H	4.647999	-2.202349	-2.042958
H	4.071796	-0.836740	-2.998638
H	1.327051	-0.598601	0.938172
H	1.023376	-3.135497	-1.918787
H	-0.636929	-2.555285	-1.942855
H	0.488495	-5.012039	-0.559262
H	-1.008419	-4.853025	-1.484623
H	2.481503	3.947341	1.180045
H	1.887049	4.720455	-0.288907
H	-0.717798	3.745390	-1.226483
H	0.491793	2.853913	2.826807
H	-3.789528	2.799442	1.026342
H	-3.449015	3.266980	-0.631365
H	-3.971279	0.455341	1.621585
H	-2.439857	1.563891	-2.215314
H	-4.035629	-1.905643	0.911836
H	-2.520611	-0.791428	-2.932428
H	-3.318008	-2.538632	-1.367909

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	1.767079
S1	C16	1.819958
O2	C12	1.333153
O2	C17	1.440365
O3	C12	1.209469
O4	C15	1.211016
O5	C21	1.358246
O5	C20	1.351593
C6	C9	1.508730
C6	C7	1.509430
C6	C10	1.510438
C6	C8	1.501436
C7	H29	1.083715
C7	C11	1.464474
C7	C8	1.531827
C8	C12	1.478016
C8	H30	1.083774
C9	H31	1.085383
C9	H32	1.091290
C9	H33	1.091217
C10	H34	1.091464
C10	H36	1.090450
C10	H35	1.091238
C11	C13	1.338971
C11	H37	1.083997
C13	C15	1.475993
C13	C14	1.496194
C14	H39	1.092974
C14	C16	1.528142
C14	H38	1.089021
C16	H41	1.087419
C16	H40	1.088721
C17	H43	1.088309
C17	H42	1.090112
C17	C18	1.485495
C18	C20	1.353045
C18	C19	1.432233
C19	H44	1.078980
C19	C21	1.352763
C20	H45	1.078753
C21	C22	1.485818
C22	H46	1.091853
C22	C23	1.511383
C22	H47	1.090918
C23	C24	1.390820
C23	C25	1.393022
C24	H48	1.083569
C24	C26	1.389712
C25	H49	1.084076
C25	C27	1.386768
C26	C28	1.387384
C26	H50	1.082307
C27	C28	1.389689
C27	H51	1.082579
C28	H52	1.082123

Solvation input


CPCM Dielectric	-0.04954546Eh
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	-1590.09565845	Eh
Nuclear Repulsion	2847.00911658	Eh
Electronic Energy	-4437.10477503	Eh
One Electron Energy	-7836.12148267	Eh
Two Electron Energy	3399.01670764	Eh
Potential Energy	-3174.31437807	Eh
Kinetic Energy	1584.21871962	Eh
Virial Ratio	2.00370968
Dispersion correction	-0.030610017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.09822	-11.97399	1.12423
y	-4.54363	4.29689	-0.24673
z	-14.13028	10.45841	-3.67187
μ [Debye]			9.78094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09565845	Eh
Final Single Point Energy	-1590.12626847
CPCM Dielectric	-0.04954546	Eh
Nuclear Repulsion	2847.00911658	Eh
Dispersion correction	-0.030610017	Eh

Report data

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