Kadethrin_CONF19_water

Title:	Kadethrin_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460917
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_CONF19_water
S	-1.461652	-2.065762	1.048576
O	2.537544	1.270594	0.449179
O	2.234187	2.119808	-1.591635
O	0.656374	-2.295308	2.588578
O	-1.680690	1.460649	1.692666
C	4.563651	-0.644440	-0.721457
C	3.236346	-1.315134	-0.798307
C	3.412819	0.088212	-1.387406
C	5.144351	-0.209975	0.601543
C	5.621941	-1.132087	-1.683931
C	2.375791	-1.549410	0.377342
C	2.679833	1.256935	-0.864216
C	1.070190	-1.806869	0.266877
C	0.267589	-1.834773	-0.993620
C	0.252868	-2.078671	1.466614
C	-1.162654	-1.442472	-0.634077
C	1.808775	2.344266	1.070569
C	0.338631	2.118536	1.050504
C	-0.629715	2.585013	0.101327
C	-0.365038	1.438006	1.986319
C	-1.838866	2.165708	0.543549
C	-3.223843	2.329557	0.028361
C	-3.797457	1.050656	-0.533127
C	-4.307027	0.066252	0.309838
C	-3.798924	0.823512	-1.906262
C	-4.805942	-1.120332	-0.209872
C	-4.303650	-0.359273	-2.429698
C	-4.807382	-1.336530	-1.581795
H	3.123336	-2.066926	-1.574556
H	3.458271	0.112862	-2.469395
H	5.747545	-1.023390	1.008332
H	5.803728	0.648046	0.464006
H	4.409671	0.054874	1.355589
H	6.155024	-1.985207	-1.260839
H	5.193560	-1.445697	-2.636330
H	6.354029	-0.348850	-1.886943
H	2.828148	-1.535231	1.363478
H	0.280015	-2.841388	-1.420566
H	0.663049	-1.155315	-1.749278
H	-1.896905	-1.874072	-1.309679
H	-1.286766	-0.361374	-0.629153
H	2.174640	2.354465	2.095373
H	2.072020	3.297362	0.612104
H	-0.447115	3.172554	-0.784321
H	-0.072804	0.923108	2.888783
H	-3.868360	2.706369	0.827516
H	-3.200685	3.097014	-0.745962
H	-4.320428	0.227273	1.380964
H	-3.405132	1.581606	-2.573059
H	-5.198007	-1.876044	0.458574
H	-4.303876	-0.516265	-3.500669
H	-5.201044	-2.259501	-1.987240

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	1.819124
S1	C15	1.764795
O2	C12	1.321151
O2	C17	1.438750
O3	C12	1.213379
O4	C15	1.211838
O5	C20	1.348215
O5	C21	1.357423
C6	C7	1.489119
C6	C10	1.511335
C6	C9	1.508742
C6	C8	1.518118
C7	H29	1.086520
C7	C11	1.475666
C7	C8	1.532175
C8	H30	1.083224
C8	C12	1.475435
C9	H33	1.085581
C9	H32	1.090823
C9	H31	1.091313
C10	H36	1.091159
C10	H35	1.090379
C10	H34	1.091329
C11	H37	1.085031
C11	C13	1.335321
C13	C15	1.476909
C13	C14	1.494590
C14	H38	1.093486
C14	C16	1.526030
C14	H39	1.090445
C16	H41	1.088210
C16	H40	1.087125
C17	H43	1.089899
C17	C18	1.487508
C17	H42	1.088202
C18	C19	1.433957
C18	C20	1.354260
C19	C21	1.354040
C19	H44	1.078387
C20	H45	1.079334
C21	C22	1.486750
C22	H47	1.090460
C22	C23	1.509930
C22	H46	1.093635
C23	C25	1.391796
C23	C24	1.392589
C24	H48	1.083244
C24	C26	1.388163
C25	H49	1.083696
C25	C27	1.388421
C26	H50	1.082421
C26	C28	1.388854
C27	C28	1.388422
C27	H51	1.082416
C28	H52	1.082234

Solvation input


CPCM Dielectric	-0.04151363Eh
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	-1590.09416606	Eh
Nuclear Repulsion	2891.18450185	Eh
Electronic Energy	-4481.27866791	Eh
One Electron Energy	-7922.86818928	Eh
Two Electron Energy	3441.58952137	Eh
Potential Energy	-3174.32445085	Eh
Kinetic Energy	1584.23028480	Eh
Virial Ratio	2.00370141
Dispersion correction	-0.033869232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.16937	-13.47738	0.69199
y	-0.42381	0.65743	0.23362
z	-11.32834	9.60369	-1.72465
μ [Debye]			4.76060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09416606	Eh
Final Single Point Energy	-1590.12803529
CPCM Dielectric	-0.04151363	Eh
Nuclear Repulsion	2891.18450185	Eh
Dispersion correction	-0.033869232	Eh

Report data

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