Kadethrin_CONF83_water

Title:	Kadethrin_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460947
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_CONF83_water
S	-1.170084	-3.023691	0.060712
O	2.558256	2.324836	-1.114017
O	2.733028	1.859588	1.063411
O	0.005518	-1.803319	2.066121
O	-1.226720	0.558108	-0.634547
C	4.746823	-0.362174	0.294202
C	3.482776	-0.883756	-0.340090
C	3.949842	0.569969	-0.563208
C	4.870008	-0.203347	1.790253
C	6.033414	-0.845478	-0.335986
C	2.271157	-1.154059	0.435679
C	3.050783	1.638066	-0.080811
C	1.248844	-1.904185	0.006211
C	1.102896	-2.599874	-1.311228
C	0.099519	-2.132445	0.904024
C	-0.387370	-2.819199	-1.567986
C	1.385032	3.114449	-0.860675
C	0.228858	2.228714	-0.535698
C	-0.605679	2.265505	0.625327
C	-0.198472	1.168282	-1.262004
C	-1.473337	1.232058	0.513965
C	-2.584059	0.743716	1.370452
C	-3.893422	0.673568	0.623217
C	-4.432909	-0.551812	0.248396
C	-4.570100	1.841178	0.276275
C	-5.631634	-0.613621	-0.452018
C	-5.766182	1.783113	-0.423863
C	-6.301259	0.553625	-0.790758
H	3.613693	-1.505145	-1.218302
H	4.332055	0.744695	-1.562688
H	5.611908	0.562943	2.023644
H	3.951127	0.068028	2.299958
H	5.222660	-1.141405	2.222417
H	6.845131	-0.144439	-0.134108
H	6.318668	-1.814891	0.075246
H	5.946013	-0.952043	-1.417620
H	2.191277	-0.726550	1.428363
H	1.613118	-3.565439	-1.278287
H	1.538317	-2.030122	-2.131436
H	-0.576259	-3.706829	-2.166656
H	-0.842009	-1.964101	-2.065166
H	1.561470	3.839594	-0.065664
H	1.226037	3.667568	-1.784027
H	-0.560245	2.977043	1.434990
H	0.125709	0.738925	-2.197390
H	-2.341671	-0.241657	1.778260
H	-2.666722	1.422963	2.220379
H	-3.912947	-1.466453	0.508870
H	-4.157227	2.803264	0.557663
H	-6.040748	-1.575558	-0.733307
H	-6.282856	2.698205	-0.683880
H	-7.234744	0.507651	-1.336442

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	1.765612
S1	C16	1.818548
O2	C12	1.334822
O2	C17	1.436706
O3	C12	1.208008
O4	C15	1.211458
O5	C21	1.354293
O5	C20	1.350299
C6	C9	1.509493
C6	C8	1.496403
C6	C10	1.511964
C6	C7	1.507378
C7	H29	1.083753
C7	C11	1.463865
C7	C8	1.543130
C8	C12	1.477107
C8	H30	1.084240
C9	H32	1.085258
C9	H31	1.091828
C9	H33	1.091367
C10	H35	1.090983
C10	H36	1.090379
C10	H34	1.091373
C11	H37	1.083774
C11	C13	1.338752
C13	C14	1.496973
C13	C15	1.476184
C14	H39	1.089472
C14	H38	1.092578
C14	C16	1.528045
C16	H41	1.088612
C16	H40	1.087185
C17	C18	1.492272
C17	H43	1.088025
C17	H42	1.090416
C18	C20	1.354492
C18	C19	1.430309
C19	H44	1.078844
C19	C21	1.353974
C20	H45	1.079068
C21	C22	1.485177
C22	H47	1.091140
C22	C23	1.509209
C22	H46	1.093627
C23	C25	1.393404
C23	C24	1.390357
C24	C26	1.389727
C24	H48	1.083871
C25	H49	1.084091
C25	C27	1.387147
C26	H50	1.082507
C26	C28	1.387662
C27	H51	1.082568
C27	C28	1.390165
C28	H52	1.082256

Solvation input


CPCM Dielectric	-0.04636960Eh
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	-1590.09419941	Eh
Nuclear Repulsion	2833.52405409	Eh
Electronic Energy	-4423.61825350	Eh
One Electron Energy	-7808.73841833	Eh
Two Electron Energy	3385.12016483	Eh
Potential Energy	-3174.31323061	Eh
Kinetic Energy	1584.21903120	Eh
Virial Ratio	2.00370856
Dispersion correction	-0.030863995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.46633	-12.96160	1.50474
y	-0.29458	0.17781	-0.11678
z	-4.08916	0.98107	-3.10809
μ [Debye]			8.78230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09419941	Eh
Final Single Point Energy	-1590.1250634
CPCM Dielectric	-0.0463696	Eh
Nuclear Repulsion	2833.52405409	Eh
Dispersion correction	-0.030863995	Eh

Report data

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