Kadethrin_CONF141_water

Title:	Kadethrin_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460896
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_CONF141_water
S	-1.618129	-1.327611	-1.119062
O	2.310672	1.519636	-1.113079
O	3.407866	1.955175	0.786318
O	-0.544370	-1.804224	1.230177
O	-1.084052	1.505556	1.530694
C	4.641878	-0.884852	0.367286
C	3.447195	-1.294862	-0.453903
C	4.056638	0.095911	-0.596102
C	4.501100	-0.709792	1.859525
C	5.966573	-1.488007	-0.034452
C	2.101011	-1.419853	0.130924
C	3.246438	1.278254	-0.200301
C	0.988119	-1.502704	-0.603234
C	0.881499	-1.478673	-2.093991
C	-0.332499	-1.585754	0.056587
C	-0.463176	-0.845084	-2.439957
C	1.419707	2.627536	-0.916923
C	0.235019	2.262963	-0.085245
C	-1.131075	2.532204	-0.423726
C	0.196488	1.636223	1.115903
C	-1.889199	2.056293	0.591861
C	-3.355178	2.020109	0.837553
C	-3.942181	0.635875	0.692915
C	-4.724481	0.314585	-0.410833
C	-3.686003	-0.350933	1.641376
C	-5.237947	-0.965924	-0.569627
C	-4.187848	-1.634553	1.480222
C	-4.966512	-1.946577	0.373310
H	3.636782	-1.943139	-1.303456
H	4.595630	0.259446	-1.525602
H	3.550366	-0.285526	2.173953
H	4.605792	-1.678115	2.351609
H	5.289709	-0.060393	2.241346
H	6.042324	-1.618690	-1.114773
H	6.794078	-0.850920	0.282672
H	6.102037	-2.466152	0.430102
H	2.004929	-1.416887	1.212172
H	0.917871	-2.499156	-2.484640
H	1.694075	-0.923030	-2.561034
H	-0.850995	-1.187070	-3.396725
H	-0.398530	0.242773	-2.460167
H	1.962414	3.477762	-0.500816
H	1.092829	2.906524	-1.916801
H	-1.490364	3.019899	-1.316541
H	0.951833	1.239812	1.775296
H	-3.567966	2.413437	1.835926
H	-3.828037	2.697753	0.126404
H	-4.933901	1.072888	-1.156242
H	-3.094552	-0.118892	2.518607
H	-5.848472	-1.197146	-1.433207
H	-3.976736	-2.390376	2.225925
H	-5.361711	-2.946679	0.250144

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	1.819756
S1	C15	1.761145
O2	C12	1.329318
O2	C17	1.435179
O3	C12	1.207352
O4	C15	1.212408
O5	C21	1.353876
O5	C20	1.352371
C6	C10	1.509969
C6	C7	1.506561
C6	C9	1.509053
C6	C8	1.494161
C7	H29	1.085332
C7	C11	1.473043
C7	C8	1.525087
C8	C12	1.486949
C8	H30	1.086842
C9	H31	1.087549
C9	H33	1.090601
C9	H32	1.091218
C10	H35	1.091427
C10	H36	1.091297
C10	H34	1.090830
C11	H37	1.085513
C11	C13	1.335807
C13	C14	1.494758
C13	C15	1.478612
C14	H39	1.089563
C14	H38	1.093305
C14	C16	1.526197
C16	H41	1.089963
C16	H40	1.087549
C17	H43	1.088320
C17	H42	1.091128
C17	C18	1.492678
C18	C19	1.432925
C18	C20	1.355376
C19	C21	1.353758
C19	H44	1.078913
C20	H45	1.078187
C21	C22	1.486865
C22	H46	1.093954
C22	C23	1.510495
C22	H47	1.090197
C23	C24	1.390496
C23	C25	1.392478
C24	H48	1.083750
C24	C26	1.388728
C25	H49	1.083140
C25	C27	1.387624
C26	H50	1.082578
C26	C28	1.387259
C27	C28	1.388860
C27	H51	1.082548
C28	H52	1.082384

Solvation input


CPCM Dielectric	-0.04674790Eh
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	-1590.09046047	Eh
Nuclear Repulsion	2916.76467106	Eh
Electronic Energy	-4506.85513153	Eh
One Electron Energy	-7975.44166390	Eh
Two Electron Energy	3468.58653237	Eh
Potential Energy	-3174.31384840	Eh
Kinetic Energy	1584.22338793	Eh
Virial Ratio	2.00370344
Dispersion correction	-0.034569706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.85863	-13.75285	1.10578
y	-3.68681	4.05774	0.37092
z	-3.62351	0.39235	-3.23116
μ [Debye]			8.73163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09046047	Eh
Final Single Point Energy	-1590.12503018
CPCM Dielectric	-0.0467479	Eh
Nuclear Repulsion	2916.76467106	Eh
Dispersion correction	-0.034569706	Eh

Report data

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