Kadethrin_CONF13_water

Title:	Kadethrin_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460888
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_CONF13_water
S	-1.446779	-2.251645	1.364989
O	2.568475	1.297906	0.471386
O	2.255286	2.305880	-1.495542
O	0.761902	-1.938919	2.750466
O	-1.633021	1.401834	1.683455
C	4.390868	-0.673504	-0.950806
C	3.017942	-1.245886	-0.922622
C	3.236876	0.162790	-1.477900
C	5.116514	-0.322626	0.324489
C	5.322227	-1.191375	-2.022179
C	2.270308	-1.488981	0.327567
C	2.648915	1.358818	-0.846706
C	0.942352	-1.621660	0.368880
C	-0.017986	-1.437950	-0.760417
C	0.263701	-1.921483	1.646641
C	-1.269197	-2.252843	-0.445438
C	1.866172	2.333429	1.183353
C	0.394758	2.121485	1.135552
C	-0.547954	2.590416	0.161882
C	-0.327781	1.403094	2.027256
C	-1.761609	2.129461	0.544941
C	-3.124236	2.268684	-0.028541
C	-3.639856	0.992312	-0.650285
C	-4.403051	0.093315	0.088706
C	-3.357074	0.697026	-1.981689
C	-4.893090	-1.067287	-0.496627
C	-3.849248	-0.459203	-2.570990
C	-4.623940	-1.343170	-1.830333
H	2.777518	-1.956126	-1.709951
H	3.188172	0.230510	-2.557972
H	5.699793	-1.184726	0.652605
H	5.815240	0.496621	0.149697
H	4.470861	-0.037074	1.149414
H	5.837287	-2.088462	-1.674324
H	4.788027	-1.447655	-2.937823
H	6.079754	-0.447137	-2.272501
H	2.835985	-1.607857	1.246185
H	0.399049	-1.740991	-1.720748
H	-0.279789	-0.377237	-0.840650
H	-1.171894	-3.283514	-0.783680
H	-2.165690	-1.826575	-0.887179
H	2.230644	2.251033	2.205302
H	2.145426	3.316287	0.804542
H	-0.349002	3.206572	-0.700228
H	-0.058195	0.877935	2.930513
H	-3.817437	2.607511	0.745980
H	-3.085323	3.055859	-0.782686
H	-4.631165	0.309259	1.125702
H	-2.759183	1.386643	-2.566085
H	-5.490498	-1.753903	0.089223
H	-3.630206	-0.668877	-3.609993
H	-5.011062	-2.243663	-2.288994

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	1.764675
S1	C16	1.819116
O2	C17	1.439595
O2	C12	1.321948
O3	C12	1.213614
O4	C15	1.211172
O5	C20	1.349760
O5	C21	1.357273
C6	C7	1.487730
C6	C10	1.511112
C6	C8	1.519511
C6	C9	1.508660
C7	C11	1.476829
C7	H29	1.087259
C7	C8	1.529913
C8	C12	1.474648
C8	H30	1.083288
C9	H32	1.090842
C9	H33	1.085776
C9	H31	1.091371
C10	H36	1.091054
C10	H35	1.090620
C10	H34	1.091355
C11	H37	1.085348
C11	C13	1.335207
C13	C15	1.477543
C13	C14	1.493757
C14	C16	1.526038
C14	H39	1.095486
C14	H38	1.089948
C16	H40	1.089109
C16	H41	1.086526
C17	H43	1.089720
C17	C18	1.487368
C17	H42	1.088122
C18	C19	1.434097
C18	C20	1.353988
C19	C21	1.353578
C19	H44	1.078176
C20	H45	1.079047
C21	C22	1.484930
C22	H47	1.090822
C22	C23	1.510482
C22	H46	1.093258
C23	C25	1.392766
C23	C24	1.391679
C24	H48	1.083526
C24	C26	1.389154
C25	H49	1.083773
C25	C27	1.387940
C26	H50	1.082385
C26	C28	1.388281
C27	H51	1.082345
C27	C28	1.389287
C28	H52	1.082183

Solvation input


CPCM Dielectric	-0.04137388Eh
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	-1590.09425293	Eh
Nuclear Repulsion	2897.35034008	Eh
Electronic Energy	-4487.44459301	Eh
One Electron Energy	-7935.36521155	Eh
Two Electron Energy	3447.92061854	Eh
Potential Energy	-3174.32027247	Eh
Kinetic Energy	1584.22601954	Eh
Virial Ratio	2.00370416
Dispersion correction	-0.033893166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.91509	-12.55534	0.35975
y	-1.91985	1.55604	-0.36380
z	-13.21679	11.28297	-1.93382
μ [Debye]			5.08452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09425293	Eh
Final Single Point Energy	-1590.12814609
CPCM Dielectric	-0.04137388	Eh
Nuclear Repulsion	2897.35034008	Eh
Dispersion correction	-0.033893166	Eh

Report data

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