Kadethrin_CONF134_water

Title:	Kadethrin_CONF134_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411471
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_CONF134_water
S	-1.421363	-2.503249	0.575726
O	2.598779	2.343886	-0.119652
O	2.415572	0.664665	1.346291
O	0.728127	-3.507815	1.692977
O	-1.530074	2.408150	-0.928950
C	4.641588	-0.666015	-0.441153
C	3.323075	-1.175825	-0.898661
C	3.532104	0.328055	-0.750145
C	5.095923	-0.898728	0.977667
C	5.775692	-0.681395	-1.436573
C	2.428681	-1.955073	-0.017696
C	2.804322	1.085463	0.281024
C	1.095672	-1.915875	-0.075278
C	0.255175	-1.010112	-0.916503
C	0.300004	-2.758659	0.842177
C	-1.173854	-1.553703	-0.954507
C	1.694511	3.149087	0.645519
C	0.281977	2.838085	0.278768
C	-0.842689	2.697332	1.153373
C	-0.199464	2.648215	-0.972469
C	-1.918515	2.448004	0.368076
C	-3.365599	2.260815	0.656028
C	-3.913577	0.953812	0.137506
C	-4.279578	0.817420	-1.200675
C	-4.046079	-0.143472	0.982078
C	-4.758926	-0.392110	-1.683129
C	-4.536162	-1.352283	0.504255
C	-4.888025	-1.482552	-0.831785
H	3.259708	-1.474960	-1.942642
H	3.649442	0.864875	-1.683636
H	5.637188	-1.844600	1.034837
H	5.781610	-0.110119	1.290823
H	4.287778	-0.942600	1.702833
H	6.510872	0.090452	-1.203333
H	6.286511	-1.645641	-1.413338
H	5.424779	-0.514888	-2.455499
H	2.897965	-2.633023	0.688906
H	0.645856	-0.903517	-1.928725
H	0.246485	-0.012269	-0.470418
H	-1.333945	-2.217811	-1.801831
H	-1.911343	-0.755648	-0.996665
H	1.858095	3.028422	1.716503
H	1.952455	4.175749	0.388834
H	-0.843825	2.779683	2.229069
H	0.260607	2.645215	-1.948176
H	-3.496429	2.322378	1.736738
H	-3.931616	3.091614	0.223601
H	-4.197896	1.664778	-1.870811
H	-3.767859	-0.051820	2.025151
H	-5.035306	-0.482800	-2.725736
H	-4.639450	-2.193113	1.177588
H	-5.265783	-2.424945	-1.206469

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	1.817831
S1	C15	1.760493
O2	C12	1.336569
O2	C17	1.432318
O3	C12	1.209542
O4	C15	1.211769
O5	C20	1.352793
O5	C21	1.354530
C6	C10	1.509069
C6	C8	1.521383
C6	C7	1.485832
C6	C9	1.507855
C7	H29	1.087839
C7	C11	1.477588
C7	C8	1.525584
C8	C12	1.471952
C8	H30	1.083213
C9	H33	1.086687
C9	H31	1.091288
C9	H32	1.090934
C10	H34	1.091164
C10	H36	1.090447
C10	H35	1.091442
C11	H37	1.085878
C11	C13	1.334828
C13	C15	1.478207
C13	C14	1.494825
C14	H39	1.093050
C14	C16	1.529398
C14	H38	1.090224
C16	H41	1.087455
C16	H40	1.088405
C17	C18	1.492140
C17	H43	1.089246
C17	H42	1.090104
C18	C19	1.431649
C18	C20	1.354042
C19	C21	1.355086
C19	H44	1.078844
C20	H45	1.078739
C21	C22	1.487282
C22	H47	1.094347
C22	H46	1.090340
C22	C23	1.509106
C23	C24	1.394019
C23	C25	1.391004
C24	H48	1.083407
C24	C26	1.387624
C25	H49	1.083424
C25	C27	1.389144
C26	H50	1.082423
C26	C28	1.389430
C27	C28	1.387725
C27	H51	1.082146
C28	H52	1.082217

Solvation input


CPCM Dielectric	-0.04466242Eh
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	-1590.09300816	Eh
Nuclear Repulsion	2846.77181488	Eh
Electronic Energy	-4436.86482304	Eh
One Electron Energy	-7834.47565702	Eh
Two Electron Energy	3397.61083398	Eh
Potential Energy	-3174.31615478	Eh
Kinetic Energy	1584.22314662	Eh
Virial Ratio	2.00370520
Dispersion correction	-0.032000613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.27721	-12.84513	0.43208
y	2.87726	-0.57546	2.30180
z	-7.10527	4.47475	-2.63051
μ [Debye]			8.95225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09300816	Eh
Final Single Point Energy	-1590.12500877
CPCM Dielectric	-0.04466242	Eh
Nuclear Repulsion	2846.77181488	Eh
Dispersion correction	-0.032000613	Eh

Report data

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