Kadethrin_CONF108_water

Title:	Kadethrin_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460878
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_CONF108_water
S	0.095752	1.510101	-3.749141
O	2.254927	1.372025	0.664546
O	1.873776	0.337373	2.613528
O	-1.158914	-0.412027	-2.472864
O	-1.841015	2.428641	-0.600864
C	2.557866	-2.212512	0.937198
C	2.526742	-1.481368	-0.383306
C	3.050132	-0.803042	0.871920
C	1.255949	-2.538709	1.628649
C	3.605938	-3.286079	1.096820
C	1.262501	-1.055246	-1.010007
C	2.321862	0.336714	1.491602
C	1.204059	-0.209478	-2.043225
C	2.345000	0.496356	-2.702684
C	-0.096078	0.140485	-2.649651
C	1.808455	1.827447	-3.221932
C	1.437073	2.502868	1.023617
C	0.040951	2.272698	0.568781
C	-0.878600	1.270293	1.025436
C	-0.598142	2.935055	-0.421768
C	-1.998494	1.405585	0.278582
C	-3.292620	0.671139	0.256971
C	-3.218676	-0.550769	1.131703
C	-3.616992	-0.496965	2.463384
C	-2.693926	-1.741355	0.635294
C	-3.493683	-1.610714	3.284484
C	-2.571138	-2.856562	1.452067
C	-2.969892	-2.793377	2.781228
H	3.309464	-1.733687	-1.092017
H	4.127382	-0.657629	0.892921
H	0.851478	-3.471415	1.231467
H	1.418083	-2.680678	2.698160
H	0.485875	-1.776417	1.515749
H	3.246012	-4.238598	0.704442
H	4.526368	-3.034077	0.568731
H	3.854985	-3.431785	2.149297
H	0.332099	-1.454954	-0.618339
H	2.718094	-0.100176	-3.539775
H	3.180239	0.664235	-2.023651
H	2.378308	2.206750	-4.067147
H	1.795035	2.585410	-2.438727
H	1.497233	2.691847	2.095381
H	1.875564	3.354046	0.505808
H	-0.723191	0.545648	1.807716
H	-0.311174	3.760930	-1.053538
H	-4.100960	1.327784	0.592666
H	-3.531532	0.386845	-0.771458
H	-4.025359	0.423831	2.862991
H	-2.374257	-1.796547	-0.398110
H	-3.807832	-1.553424	4.318631
H	-2.162373	-3.774470	1.049568
H	-2.875046	-3.661701	3.419977

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	1.766784
S1	C16	1.819893
O2	C12	1.326790
O2	C17	1.441049
O3	C12	1.208097
O4	C15	1.210844
O5	C21	1.358259
O5	C20	1.353981
C6	C10	1.508801
C6	C9	1.509800
C6	C7	1.509725
C6	C8	1.494387
C7	C11	1.473988
C7	C8	1.519755
C7	H29	1.085629
C8	H30	1.087223
C8	C12	1.487759
C9	H31	1.091463
C9	H32	1.091007
C9	H33	1.089426
C10	H36	1.091312
C10	H34	1.091238
C10	H35	1.090676
C11	C13	1.336517
C11	H37	1.085734
C13	C14	1.494936
C13	C15	1.476680
C14	C16	1.526205
C14	H39	1.089446
C14	H38	1.093513
C16	H40	1.087654
C16	H41	1.089999
C17	H43	1.088533
C17	H42	1.089959
C17	C18	1.486274
C18	C19	1.434895
C18	C20	1.352163
C19	C21	1.352870
C19	H44	1.077601
C20	H45	1.078681
C21	C22	1.488167
C22	H47	1.093420
C22	H46	1.094206
C22	C23	1.504554
C23	C25	1.392580
C23	C24	1.391016
C24	C26	1.389189
C24	H48	1.083658
C25	C27	1.387761
C25	H49	1.083124
C26	C28	1.387918
C26	H50	1.082327
C27	C28	1.389124
C27	H51	1.082428
C28	H52	1.082120

Solvation input


CPCM Dielectric	-0.04368133Eh
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	-1590.09377734	Eh
Nuclear Repulsion	2930.52570181	Eh
Electronic Energy	-4520.61947915	Eh
One Electron Energy	-8002.53613036	Eh
Two Electron Energy	3481.91665122	Eh
Potential Energy	-3174.30173313	Eh
Kinetic Energy	1584.20795579	Eh
Virial Ratio	2.00371531
Dispersion correction	-0.035274179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.47880	-7.69423	2.78457
y	-14.40068	14.85674	0.45606
z	10.12880	-10.46711	-0.33832
μ [Debye]			7.22348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09377734	Eh
Final Single Point Energy	-1590.12905152
CPCM Dielectric	-0.04368133	Eh
Nuclear Repulsion	2930.52570181	Eh
Dispersion correction	-0.035274179	Eh

Report data

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