Kadethrin_CONF198_water

Title:	Kadethrin_CONF198_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460919
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_CONF198_water
S	-0.491554	-2.425887	2.602869
O	1.705251	1.862928	-1.350498
O	2.617704	1.218269	0.583748
O	2.044223	-2.422030	3.294231
O	-1.490858	1.831638	1.753397
C	4.408322	-0.620707	-1.157043
C	3.205447	-1.415856	-0.786428
C	3.034085	-0.031687	-1.415420
C	5.320391	-0.055791	-0.096875
C	5.153651	-1.050308	-2.398329
C	2.809332	-1.665093	0.612682
C	2.459190	1.055902	-0.604684
C	1.572320	-2.023040	0.966645
C	0.383779	-2.171144	0.072354
C	1.257730	-2.297659	2.382843
C	-0.859899	-1.875148	0.906679
C	1.012906	2.931110	-0.679919
C	-0.162264	2.432394	0.081226
C	-1.399028	1.945339	-0.457142
C	-0.278190	2.329428	1.424224
C	-2.168766	1.593709	0.599441
C	-3.534332	1.018621	0.733908
C	-4.163253	0.773007	-0.609245
C	-3.863691	-0.378930	-1.332442
C	-5.036179	1.704811	-1.161739
C	-4.433544	-0.598866	-2.578594
C	-5.608066	1.488017	-2.408460
C	-5.309341	0.334014	-3.119574
H	2.923416	-2.211733	-1.470012
H	2.712232	-0.033188	-2.449716
H	5.832701	0.829990	-0.475607
H	4.819282	0.223949	0.824751
H	6.083436	-0.793602	0.154868
H	5.689567	-0.208748	-2.840219
H	5.887241	-1.819583	-2.151205
H	4.485077	-1.458198	-3.156941
H	3.566719	-1.578297	1.384843
H	0.334981	-3.192157	-0.315208
H	0.425603	-1.498748	-0.785253
H	-1.741949	-2.397889	0.544755
H	-1.071172	-0.808693	0.931014
H	1.696073	3.485802	-0.035718
H	0.699467	3.594056	-1.484466
H	-1.666716	1.875566	-1.499611
H	0.388137	2.570040	2.237696
H	-3.479988	0.082857	1.299703
H	-4.161885	1.696560	1.319700
H	-3.182934	-1.112312	-0.914933
H	-5.275325	2.605916	-0.609409
H	-4.197411	-1.501900	-3.126530
H	-6.290023	2.219716	-2.821960
H	-5.758457	0.160415	-4.088817

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	1.821003
S1	C15	1.767724
O2	C12	1.332649
O2	C17	1.438760
O3	C12	1.209901
O4	C15	1.210234
O5	C21	1.359332
O5	C20	1.351560
C6	C8	1.517310
C6	C9	1.508296
C6	C7	1.488800
C6	C10	1.510253
C7	H29	1.086393
C7	C11	1.475308
C7	C8	1.530006
C8	C12	1.473312
C8	H30	1.083217
C9	H32	1.085707
C9	H31	1.091104
C9	H33	1.090861
C10	H36	1.090347
C10	H35	1.091333
C10	H34	1.091190
C11	H37	1.085081
C11	C13	1.335520
C13	C15	1.476482
C13	C14	1.494764
C14	H38	1.093185
C14	C16	1.526580
C14	H39	1.090576
C16	H41	1.087453
C16	H40	1.087317
C17	H43	1.088594
C17	H42	1.090594
C17	C18	1.486299
C18	C20	1.351919
C18	C19	1.434102
C19	H44	1.078548
C19	C21	1.353702
C20	H45	1.078713
C21	C22	1.487810
C22	C23	1.503306
C22	H47	1.093881
C22	H46	1.094866
C23	C25	1.391225
C23	C24	1.392735
C24	H48	1.084248
C24	C26	1.387804
C25	C27	1.388657
C25	H49	1.083628
C26	H50	1.082341
C26	C28	1.389225
C27	H51	1.082327
C27	C28	1.388036
C28	H52	1.082254

Solvation input


CPCM Dielectric	-0.04616539Eh
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	-1590.09642711	Eh
Nuclear Repulsion	2782.19797431	Eh
Electronic Energy	-4372.29440142	Eh
One Electron Energy	-7704.45948664	Eh
Two Electron Energy	3332.16508522	Eh
Potential Energy	-3174.31770009	Eh
Kinetic Energy	1584.22127297	Eh
Virial Ratio	2.00370854
Dispersion correction	-0.029452547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.45969	-9.32011	-0.86042
y	0.56913	-0.05864	0.51049
z	-18.32284	14.59122	-3.73162
μ [Debye]			9.82001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09642711	Eh
Final Single Point Energy	-1590.12587966
CPCM Dielectric	-0.04616539	Eh
Nuclear Repulsion	2782.19797431	Eh
Dispersion correction	-0.029452547	Eh

Report data

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