Kadethrin_CONF73_water

Title:	Kadethrin_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460941
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_CONF73_water
S	-1.540687	-2.595590	1.350708
O	2.340260	2.500802	-0.727990
O	3.362738	1.455649	0.961557
O	0.481859	-1.543813	2.646973
O	-1.054534	1.420632	1.701605
C	4.181100	-0.743024	-1.058982
C	2.685295	-0.904397	-1.032938
C	3.334360	0.481048	-1.235560
C	5.021103	-0.998091	0.168730
C	4.860881	-1.215943	-2.323814
C	1.942906	-1.185719	0.198079
C	3.054768	1.502845	-0.206473
C	0.670584	-1.598909	0.243015
C	-0.277817	-1.827278	-0.890717
C	0.034810	-1.831058	1.557860
C	-1.305398	-2.859835	-0.433442
C	1.659492	3.376398	0.192264
C	0.395041	2.736408	0.652765
C	-0.906020	2.922062	0.084067
C	0.236970	1.812707	1.632563
C	-1.750548	2.105884	0.756495
C	-3.210034	1.852605	0.642446
C	-3.577540	0.711850	-0.280444
C	-4.376334	-0.335096	0.165982
C	-3.164378	0.717057	-1.610806
C	-4.772227	-1.346281	-0.701240
C	-3.553700	-0.292419	-2.478671
C	-4.365169	-1.326571	-2.027216
H	2.231719	-1.285742	-1.940792
H	3.239890	0.847889	-2.250882
H	5.964953	-0.457426	0.091609
H	4.558720	-0.714415	1.107821
H	5.256875	-2.061323	0.224727
H	4.241603	-1.053410	-3.206563
H	5.803569	-0.687460	-2.474868
H	5.081743	-2.282612	-2.261712
H	2.457741	-1.059750	1.143410
H	0.218350	-2.170876	-1.797871
H	-0.788029	-0.890118	-1.132175
H	-0.949376	-3.877373	-0.589278
H	-2.261872	-2.742941	-0.936790
H	2.311519	3.652462	1.020110
H	1.445851	4.276046	-0.380945
H	-1.171804	3.593851	-0.717192
H	0.914119	1.365566	2.342262
H	-3.631928	1.671735	1.632970
H	-3.675797	2.768761	0.271875
H	-4.701864	-0.356448	1.198991
H	-2.538006	1.522426	-1.976453
H	-5.397021	-2.151836	-0.337590
H	-3.226761	-0.269770	-3.510210
H	-4.671808	-2.113491	-2.703993

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	1.818895
S1	C15	1.763409
O2	C12	1.333574
O2	C17	1.441173
O3	C12	1.208870
O4	C15	1.211829
O5	C20	1.351470
O5	C21	1.359132
C6	C9	1.509285
C6	C7	1.504710
C6	C10	1.511805
C6	C8	1.498833
C7	H29	1.084137
C7	C11	1.464816
C7	C8	1.543308
C8	H30	1.083686
C8	C12	1.476909
C9	H32	1.084510
C9	H33	1.090498
C9	H31	1.090467
C10	H34	1.090490
C10	H36	1.091063
C10	H35	1.091225
C11	H37	1.083778
C11	C13	1.338487
C13	C15	1.478824
C13	C14	1.495649
C14	H39	1.094023
C14	H38	1.089573
C14	C16	1.526826
C16	H40	1.089229
C16	H41	1.087137
C17	H42	1.089348
C17	C18	1.490129
C17	H43	1.087924
C18	C20	1.355808
C18	C19	1.432007
C19	C21	1.353342
C19	H44	1.078869
C20	H45	1.078025
C21	C22	1.485684
C22	H47	1.092520
C22	H46	1.091717
C22	C23	1.512650
C23	C24	1.390491
C23	C25	1.393052
C24	C26	1.389712
C24	H48	1.083297
C25	H49	1.083817
C25	C27	1.387012
C26	H50	1.082371
C26	C28	1.387190
C27	H51	1.082347
C27	C28	1.389879
C28	H52	1.082265

Solvation input


CPCM Dielectric	-0.04357043Eh
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	-1590.09454257	Eh
Nuclear Repulsion	2878.04973544	Eh
Electronic Energy	-4468.14427801	Eh
One Electron Energy	-7897.37002753	Eh
Two Electron Energy	3429.22574953	Eh
Potential Energy	-3174.30023974	Eh
Kinetic Energy	1584.20569717	Eh
Virial Ratio	2.00371722
Dispersion correction	-0.032587783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.87111	-10.34285	-0.47174
y	-3.76472	3.85377	0.08905
z	-16.28428	12.46583	-3.81845
μ [Debye]			9.78213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09454257	Eh
Final Single Point Energy	-1590.12713035
CPCM Dielectric	-0.04357043	Eh
Nuclear Repulsion	2878.04973544	Eh
Dispersion correction	-0.032587783	Eh

Report data

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