Kadethrin_CONF174_water

Title:	Kadethrin_CONF174_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418271
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_CONF174_water
S	-1.492867	-2.921667	1.750063
O	2.144074	2.562000	-1.180837
O	3.242550	1.815308	0.615230
O	0.040812	-1.017856	2.695079
O	-0.789810	2.146392	2.042892
C	3.845408	-0.759429	-0.954297
C	2.333752	-0.840995	-0.968884
C	3.066281	0.451049	-1.357716
C	4.604649	-0.863807	0.346048
C	4.540550	-1.472086	-2.090886
C	1.544068	-0.913910	0.260181
C	2.863281	1.653312	-0.520896
C	0.576928	-1.813144	0.485320
C	0.156391	-2.947098	-0.396241
C	-0.174513	-1.749739	1.753655
C	-1.239459	-3.420446	0.020222
C	1.516895	3.598754	-0.400878
C	0.403965	3.002335	0.381976
C	-0.752385	2.352292	-0.160723
C	0.328329	2.836151	1.721146
C	-1.439673	1.844149	0.888088
C	-2.704236	1.071039	1.020513
C	-3.198039	0.489449	-0.278508
C	-2.357656	-0.258668	-1.101126
C	-4.528042	0.646035	-0.656860
C	-2.833846	-0.831390	-2.271135
C	-5.011177	0.066604	-1.823739
C	-4.165068	-0.674024	-2.636118
H	1.912579	-1.372531	-1.814967
H	3.026178	0.657631	-2.421530
H	5.549623	-0.322623	0.279722
H	4.068294	-0.493815	1.214140
H	4.841747	-1.912333	0.532192
H	5.531014	-1.045953	-2.260911
H	4.667486	-2.530632	-1.859502
H	3.980752	-1.397002	-3.023633
H	1.743138	-0.192131	1.045200
H	0.867833	-3.769048	-0.288718
H	0.148294	-2.669683	-1.450801
H	-1.339552	-4.500779	-0.051083
H	-2.019547	-2.963701	-0.584893
H	2.238746	4.109494	0.236851
H	1.154218	4.312157	-1.138766
H	-1.017857	2.274533	-1.203022
H	0.967930	3.136839	2.536148
H	-2.550109	0.262202	1.742914
H	-3.483231	1.707125	1.451543
H	-1.317378	-0.392840	-0.831117
H	-5.196544	1.223992	-0.029781
H	-2.162138	-1.405762	-2.896528
H	-6.050584	0.196005	-2.096320
H	-4.537959	-1.125251	-3.546306

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	1.763940
S1	C16	1.818061
O2	C12	1.333602
O2	C17	1.441023
O3	C12	1.208665
O4	C15	1.211733
O5	C20	1.352599
O5	C21	1.359134
C6	C9	1.509384
C6	C10	1.510939
C6	C7	1.513925
C6	C8	1.495006
C7	H29	1.084331
C7	C11	1.462709
C7	C8	1.535307
C8	C12	1.478822
C8	H30	1.084428
C9	H32	1.085428
C9	H33	1.090996
C9	H31	1.090988
C10	H34	1.091566
C10	H35	1.090950
C10	H36	1.090426
C11	C13	1.339653
C11	H37	1.084827
C13	C15	1.475587
C13	C14	1.496614
C14	C16	1.531632
C14	H39	1.090468
C14	H38	1.092389
C16	H41	1.087804
C16	H40	1.087301
C17	H42	1.090240
C17	H43	1.088557
C17	C18	1.485661
C18	C20	1.351560
C18	C19	1.433256
C19	H44	1.078383
C19	C21	1.352989
C20	H45	1.078764
C21	C22	1.488071
C22	H46	1.095370
C22	H47	1.094178
C22	C23	1.506501
C23	C24	1.393780
C23	C25	1.391610
C24	C26	1.386971
C24	H48	1.083091
C25	H49	1.083585
C25	C27	1.389520
C26	H50	1.082687
C26	C28	1.389291
C27	H51	1.082318
C27	C28	1.387224
C28	H52	1.082172

Solvation input


CPCM Dielectric	-0.04677591Eh
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	-1590.09443099	Eh
Nuclear Repulsion	2881.95273876	Eh
Electronic Energy	-4472.04716975	Eh
One Electron Energy	-7904.89819067	Eh
Two Electron Energy	3432.85102093	Eh
Potential Energy	-3174.29860813	Eh
Kinetic Energy	1584.20417714	Eh
Virial Ratio	2.00371812
Dispersion correction	-0.032868901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.11576	-10.15848	-0.04271
y	-7.75367	6.55169	-1.20198
z	-15.50354	11.92375	-3.57979
μ [Debye]			9.59893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09443099	Eh
Final Single Point Energy	-1590.12729989
CPCM Dielectric	-0.04677591	Eh
Nuclear Repulsion	2881.95273876	Eh
Dispersion correction	-0.032868901	Eh

Report data

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