Kadethrin_CONF95_water

Title:	Kadethrin_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460958
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_CONF95_water
S	-1.051262	-1.746630	-2.535433
O	2.384841	2.244699	0.577905
O	1.551233	0.404923	1.532335
O	-0.375276	-3.091206	-0.386808
O	-1.359584	2.327278	-1.599784
C	4.309183	-0.897338	0.937451
C	3.495829	-1.081275	-0.292712
C	3.622265	0.311732	0.329245
C	3.862302	-1.484036	2.252845
C	5.810784	-0.905347	0.771516
C	2.198871	-1.787113	-0.309272
C	2.422715	0.951376	0.894619
C	1.246878	-1.511829	-1.205431
C	1.282959	-0.421657	-2.225744
C	-0.027495	-2.255643	-1.190631
C	0.230185	-0.706107	-3.298771
C	1.206700	2.992405	0.928862
C	0.021173	2.591550	0.120017
C	-1.102478	1.806231	0.537213
C	-0.193962	2.875182	-1.186063
C	-1.912240	1.680975	-0.539748
C	-3.226405	1.019088	-0.757378
C	-3.713548	0.365075	0.506204
C	-4.533593	1.058589	1.391162
C	-3.315451	-0.927791	0.833644
C	-4.949171	0.472807	2.579618
C	-3.729173	-1.517191	2.020257
C	-4.546317	-0.817070	2.898129
H	4.042612	-1.159583	-1.229456
H	4.272654	0.990393	-0.208785
H	4.261871	-2.495194	2.348346
H	4.256161	-0.897232	3.083995
H	2.784984	-1.547675	2.373142
H	6.290862	-0.320529	1.557698
H	6.195242	-1.924937	0.831964
H	6.116803	-0.489984	-0.189247
H	2.030672	-2.575877	0.416944
H	2.265746	-0.321248	-2.687011
H	1.062065	0.532749	-1.738904
H	0.652074	-1.247371	-4.143747
H	-0.232308	0.205366	-3.669764
H	1.001256	2.900838	1.996235
H	1.483490	4.026242	0.730473
H	-1.278363	1.404200	1.522013
H	0.369355	3.431907	-1.919025
H	-3.956024	1.758042	-1.101443
H	-3.136130	0.276296	-1.555659
H	-4.850455	2.066009	1.148219
H	-2.677731	-1.480213	0.154093
H	-5.588779	1.024482	3.256369
H	-3.414011	-2.524867	2.258327
H	-4.869602	-1.275754	3.823480

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	1.818648
S1	C15	1.765130
O2	C12	1.332076
O2	C17	1.438837
O3	C12	1.210278
O4	C15	1.210475
O5	C20	1.352789
O5	C21	1.358975
C6	C9	1.508038
C6	C7	1.486162
C6	C10	1.510763
C6	C8	1.517768
C7	H29	1.087471
C7	C11	1.476679
C7	C8	1.530779
C8	H30	1.083080
C8	C12	1.472315
C9	H32	1.090997
C9	H33	1.085880
C9	H31	1.091429
C10	H36	1.090523
C10	H35	1.091341
C10	H34	1.091132
C11	C13	1.336104
C11	H37	1.085278
C13	C14	1.493591
C13	C15	1.475637
C14	H38	1.090284
C14	H39	1.093937
C14	C16	1.529912
C16	H40	1.088550
C16	H41	1.087345
C17	H43	1.088481
C17	H42	1.090815
C17	C18	1.490097
C18	C19	1.432958
C18	C20	1.353726
C19	H44	1.078144
C19	C21	1.353236
C20	H45	1.079121
C21	C22	1.487443
C22	H46	1.093973
C22	H47	1.094140
C22	C23	1.503889
C23	C25	1.391834
C23	C24	1.391613
C24	C26	1.388623
C24	H48	1.083659
C25	H49	1.083350
C25	C27	1.388023
C26	H50	1.082329
C26	C28	1.388353
C27	C28	1.388724
C27	H51	1.082319
C28	H52	1.082210

Solvation input


CPCM Dielectric	-0.04493028Eh
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	-1590.09461939	Eh
Nuclear Repulsion	2858.56036068	Eh
Electronic Energy	-4448.65498007	Eh
One Electron Energy	-7858.80674443	Eh
Two Electron Energy	3410.15176437	Eh
Potential Energy	-3174.30968593	Eh
Kinetic Energy	1584.21506653	Eh
Virial Ratio	2.00371134
Dispersion correction	-0.031606690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.07591	-13.67828	2.39763
y	0.62276	1.59173	2.21448
z	6.70773	-8.17792	-1.47019
μ [Debye]			9.09879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09461939	Eh
Final Single Point Energy	-1590.12622608
CPCM Dielectric	-0.04493028	Eh
Nuclear Repulsion	2858.56036068	Eh
Dispersion correction	-0.031606690	Eh

Report data

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