Kadethrin_CONF40_water

Title:	Kadethrin_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460933
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_CONF40_water
S	-1.319914	-2.362093	1.941737
O	2.448721	1.331785	0.428462
O	2.094001	2.352264	-1.525737
O	1.078713	-2.108336	2.979176
O	-1.700185	1.470312	1.645645
C	4.129971	-0.685738	-1.157245
C	2.761800	-1.243331	-0.939338
C	2.929954	0.151138	-1.552681
C	5.015565	-0.304046	0.002039
C	4.909546	-1.247374	-2.323524
C	2.179700	-1.446192	0.397298
C	2.462225	1.384976	-0.892810
C	0.915545	-1.835842	0.590806
C	-0.124165	-2.081000	-0.456516
C	0.423017	-2.078960	1.960827
C	-1.499286	-1.911751	0.188751
C	1.805896	2.389004	1.167389
C	0.328255	2.220770	1.143385
C	-0.614789	2.758975	0.207829
C	-0.393929	1.446918	1.988115
C	-1.827988	2.271819	0.555657
C	-3.172103	2.378625	-0.065917
C	-3.517791	1.138416	-0.859284
C	-2.786593	0.814962	-2.001050
C	-4.542509	0.289558	-0.457506
C	-3.078046	-0.329187	-2.728238
C	-4.837086	-0.859052	-1.184057
C	-4.106136	-1.171800	-2.320788
H	2.421997	-1.963846	-1.677177
H	2.743463	0.190181	-2.619288
H	4.487700	0.064012	0.876893
H	5.598802	-1.172472	0.312928
H	5.720256	0.469604	-0.306506
H	4.257529	-1.528716	-3.150980
H	5.629101	-0.517085	-2.697375
H	5.464028	-2.136193	-2.017667
H	2.815203	-1.306110	1.264764
H	-0.023191	-3.096890	-0.847363
H	-0.026707	-1.397769	-1.300761
H	-2.249605	-2.553758	-0.265528
H	-1.843604	-0.881641	0.132489
H	2.191939	2.282953	2.178760
H	2.111556	3.364099	0.789082
H	-0.413144	3.424349	-0.616411
H	-0.124456	0.861693	2.854128
H	-3.933706	2.558342	0.696182
H	-3.167302	3.250541	-0.722358
H	-1.979933	1.463664	-2.323487
H	-5.118153	0.527021	0.429373
H	-2.502823	-0.563840	-3.614772
H	-5.638269	-1.510039	-0.858384
H	-4.333807	-2.065557	-2.887186

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	1.818775
S1	C15	1.765881
O2	C17	1.441162
O2	C12	1.322411
O3	C12	1.213191
O4	C15	1.211542
O5	C20	1.350606
O5	C21	1.358978
C6	C7	1.493414
C6	C10	1.511085
C6	C8	1.515510
C6	C9	1.507947
C7	H29	1.085824
C7	C11	1.471934
C7	C8	1.532648
C8	C12	1.475316
C8	H30	1.083491
C9	H33	1.091020
C9	H31	1.086038
C9	H32	1.091321
C10	H35	1.091259
C10	H34	1.090396
C10	H36	1.091329
C11	H37	1.084428
C11	C13	1.336922
C13	C15	1.476024
C13	C14	1.495989
C14	H38	1.093156
C14	C16	1.528389
C14	H39	1.090437
C16	H41	1.087588
C16	H40	1.086978
C17	H43	1.089658
C17	C18	1.487381
C17	H42	1.087726
C18	C19	1.433270
C18	C20	1.354240
C19	C21	1.352833
C19	H44	1.078311
C20	H45	1.079390
C21	C22	1.484725
C22	H47	1.091410
C22	C23	1.512299
C22	H46	1.092306
C23	C24	1.393880
C23	C25	1.389976
C24	H48	1.084196
C24	C26	1.386659
C25	H49	1.083655
C25	C27	1.390668
C26	H50	1.082537
C26	C28	1.390317
C27	H51	1.082470
C27	C28	1.387176
C28	H52	1.082332

Solvation input


CPCM Dielectric	-0.04155533Eh
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	-1590.09505862	Eh
Nuclear Repulsion	2886.47033837	Eh
Electronic Energy	-4476.56539699	Eh
One Electron Energy	-7913.10075396	Eh
Two Electron Energy	3436.53535697	Eh
Potential Energy	-3174.30835055	Eh
Kinetic Energy	1584.21329193	Eh
Virial Ratio	2.00371274
Dispersion correction	-0.033174460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.38425	-11.32027	0.06398
y	-1.72313	1.50810	-0.21503
z	-15.20618	13.17586	-2.03032
μ [Debye]			5.19207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09505862	Eh
Final Single Point Energy	-1590.12823308
CPCM Dielectric	-0.04155533	Eh
Nuclear Repulsion	2886.47033837	Eh
Dispersion correction	-0.033174460	Eh

Report data

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