Kadethrin_CONF94_gas

Title:	Kadethrin_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411494
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H24O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Kadethrin_CONF94_gas
S	-1.226719	-2.338156	1.450134
O	1.980802	1.757673	-1.530353
O	3.137877	1.869157	0.378493
O	0.781350	-1.479721	2.935439
O	-0.968083	1.758328	1.771503
C	4.722229	-0.590112	-0.554975
C	3.343253	-1.184372	-0.568004
C	3.624874	0.164435	-1.243767
C	5.359552	-0.118948	0.730906
C	5.721424	-1.241617	-1.485424
C	2.467035	-1.225461	0.613044
C	2.928272	1.351341	-0.685514
C	1.233445	-1.733743	0.587254
C	0.523269	-2.323556	-0.589649
C	0.422793	-1.761886	1.829795
C	-0.979725	-2.188604	-0.342818
C	1.102249	2.790247	-1.061853
C	0.079670	2.278773	-0.109133
C	-1.202959	1.721600	-0.424087
C	0.158193	2.263188	1.242725
C	-1.798498	1.432102	0.758533
C	-3.136131	0.901438	1.145898
C	-3.984420	0.533747	-0.040763
C	-4.319441	-0.791571	-0.291957
C	-4.466182	1.515966	-0.902878
C	-5.109221	-1.132570	-1.381359
C	-5.251523	1.179671	-1.993936
C	-5.574486	-0.148142	-2.238351
H	3.182710	-1.993284	-1.273395
H	3.617393	0.127167	-2.327605
H	6.122750	0.630096	0.516365
H	4.668410	0.328368	1.436583
H	5.850637	-0.962631	1.218984
H	5.257580	-1.595341	-2.407330
H	6.508897	-0.538267	-1.760255
H	6.193362	-2.098819	-1.002862
H	2.828179	-0.817103	1.549981
H	0.784347	-3.381564	-0.691219
H	0.793472	-1.826772	-1.522585
H	-1.551633	-2.962536	-0.850606
H	-1.346856	-1.216078	-0.668815
H	1.678915	3.601522	-0.616081
H	0.625723	3.172007	-1.963771
H	-1.627371	1.579127	-1.405097
H	0.930847	2.558348	1.932745
H	-3.004121	0.029922	1.792225
H	-3.656482	1.652570	1.750641
H	-3.967598	-1.565013	0.380460
H	-4.224983	2.555570	-0.715087
H	-5.365250	-2.169655	-1.555269
H	-5.618665	1.956522	-2.651825
H	-6.192367	-0.411089	-3.086790

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	1.788049
S1	C16	1.816053
O2	C17	1.434419
O2	C12	1.332876
O3	C12	1.201740
O4	C15	1.196089
O5	C21	1.349860
O5	C20	1.342754
C6	C9	1.510518
C6	C8	1.499321
C6	C7	1.501629
C6	C10	1.512807
C7	C11	1.471163
C7	H29	1.085214
C7	C8	1.534681
C8	H30	1.084504
C8	C12	1.485142
C9	H32	1.084320
C9	H31	1.090672
C9	H33	1.091415
C10	H34	1.090955
C10	H36	1.091048
C10	H35	1.091030
C11	H37	1.083989
C11	C13	1.334451
C13	C14	1.495771
C13	C15	1.483866
C14	C16	1.529094
C14	H38	1.094468
C14	H39	1.090951
C16	H41	1.089434
C16	H40	1.088071
C17	H43	1.089162
C17	H42	1.090607
C17	C18	1.488270
C18	C20	1.354226
C18	C19	1.433449
C19	H44	1.078334
C19	C21	1.355384
C20	H45	1.077145
C21	C22	1.490274
C22	C23	1.504312
C22	H47	1.095755
C22	H46	1.093026
C23	C25	1.392872
C23	C24	1.389894
C24	H48	1.083582
C24	C26	1.388103
C25	H49	1.083614
C25	C27	1.385735
C26	H50	1.082285
C26	C28	1.385643
C27	H51	1.082178
C27	C28	1.388211
C28	H52	1.082020

Total SCF energy

	Value	Units
Total Energy	-1590.07738740	Eh
Nuclear Repulsion	2839.54706586	Eh
Electronic Energy	-4429.62445326	Eh
One Electron Energy	-7818.87722867	Eh
Two Electron Energy	3389.25277541	Eh
Potential Energy	-3174.35316146	Eh
Kinetic Energy	1584.27577407	Eh
Virial Ratio	2.00366200
Dispersion correction	-0.031441000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.68306	-11.61643	0.06662
y	-3.26874	3.08704	-0.18170
z	-13.34418	11.16743	-2.17675
μ [Debye]			5.55469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.0773874	Eh
Final Single Point Energy	-1590.1088284
Nuclear Repulsion	2839.54706586	Eh
Dispersion correction	-0.031441000	Eh

Report data

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