Kadethrin_CONF8_water

Title:	Kadethrin_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460944
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_CONF8_water
S	-1.558334	-3.245891	1.456973
O	2.550497	1.522192	0.641435
O	2.531735	2.581680	-1.320652
O	0.113485	-1.685505	2.736237
O	-1.394059	3.470645	0.253217
C	3.928163	-0.796680	-0.828604
C	2.454587	-1.084426	-0.873325
C	2.994250	0.278907	-1.325758
C	4.664725	-0.680246	0.482730
C	4.763266	-1.450959	-1.904150
C	1.655422	-1.283866	0.337516
C	2.675892	1.565393	-0.676126
C	0.469098	-1.906038	0.360794
C	-0.335808	-2.418659	-0.791131
C	-0.195169	-2.144931	1.658074
C	-1.194765	-3.579091	-0.293081
C	2.020790	2.684105	1.307033
C	0.564237	2.792653	1.041460
C	-0.440881	1.843986	1.414204
C	-0.074629	3.752541	0.335305
C	-1.609969	2.299151	0.908086
C	-2.987360	1.740447	0.899504
C	-3.214167	0.727054	-0.200417
C	-2.936182	1.030181	-1.532494
C	-3.719837	-0.531652	0.104667
C	-3.167706	0.097796	-2.532998
C	-3.960933	-1.464617	-0.896467
C	-3.684196	-1.153754	-2.219038
H	2.126520	-1.673626	-1.722608
H	2.987037	0.395955	-2.402883
H	5.550880	-0.056469	0.356993
H	4.083601	-0.261725	1.298637
H	5.002113	-1.669687	0.795472
H	5.054161	-2.457751	-1.600092
H	4.222525	-1.529382	-2.847564
H	5.675137	-0.879990	-2.086793
H	2.070076	-0.965186	1.286047
H	0.280687	-2.751051	-1.625511
H	-0.982195	-1.619788	-1.165935
H	-0.666806	-4.528644	-0.361812
H	-2.130155	-3.662314	-0.841005
H	2.222361	2.504778	2.361454
H	2.556595	3.585542	1.008619
H	-0.301572	0.937308	1.982239
H	0.262489	4.659343	-0.142215
H	-3.175962	1.268087	1.864394
H	-3.711432	2.554478	0.808287
H	-2.541599	2.003570	-1.797064
H	-3.930538	-0.785887	1.135821
H	-2.947307	0.349993	-3.562050
H	-4.359718	-2.437193	-0.638525
H	-3.865982	-1.880199	-3.000306

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	1.818212
S1	C15	1.763738
O2	C17	1.440018
O2	C12	1.324219
O3	C12	1.212037
O4	C15	1.211930
O5	C20	1.351702
O5	C21	1.359363
C6	C9	1.508535
C6	C7	1.502073
C6	C10	1.510721
C6	C8	1.508722
C7	C11	1.464437
C7	H29	1.084466
C7	C8	1.534473
C8	H30	1.083490
C8	C12	1.475947
C9	H31	1.090953
C9	H32	1.085619
C9	H33	1.091161
C10	H36	1.091271
C10	H34	1.091193
C10	H35	1.090221
C11	H37	1.083146
C11	C13	1.339778
C13	C15	1.476908
C13	C14	1.495856
C14	H39	1.093841
C14	C16	1.527240
C14	H38	1.089376
C16	H40	1.088630
C16	H41	1.087245
C17	H42	1.088390
C17	C18	1.484540
C17	H43	1.090287
C18	C19	1.431492
C18	C20	1.352106
C19	C21	1.352811
C19	H44	1.078951
C20	H45	1.078872
C21	C22	1.486415
C22	H47	1.093274
C22	H46	1.090737
C22	C23	1.512691
C23	C24	1.394127
C23	C25	1.390367
C24	C26	1.387066
C24	H48	1.083134
C25	H49	1.082732
C25	C27	1.389540
C26	H50	1.082186
C26	C28	1.389860
C27	H51	1.082344
C27	C28	1.386511
C28	H52	1.082196

Solvation input


CPCM Dielectric	-0.04237421Eh
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	-1590.09403668	Eh
Nuclear Repulsion	2864.91157007	Eh
Electronic Energy	-4455.00560675	Eh
One Electron Energy	-7870.48395299	Eh
Two Electron Energy	3415.47834624	Eh
Potential Energy	-3174.31987746	Eh
Kinetic Energy	1584.22584079	Eh
Virial Ratio	2.00370414
Dispersion correction	-0.031999264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.26760	-11.78031	0.48730
y	-7.31532	5.77335	-1.54197
z	-10.79600	9.17781	-1.61819
μ [Debye]			5.81493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09403668	Eh
Final Single Point Energy	-1590.12603594
CPCM Dielectric	-0.04237421	Eh
Nuclear Repulsion	2864.91157007	Eh
Dispersion correction	-0.031999264	Eh

Report data

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