Kadethrin_CONF133_water

Title:	Kadethrin_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460891
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_CONF133_water
S	-1.443904	-2.457007	0.519115
O	2.610209	2.321678	-0.065175
O	2.443722	0.634965	1.394716
O	0.683025	-3.503938	1.639284
O	-1.548735	2.539216	-0.843344
C	4.651839	-0.697030	-0.413678
C	3.329605	-1.175156	-0.895514
C	3.561483	0.321830	-0.705939
C	5.090234	-0.978845	1.001228
C	5.794419	-0.700011	-1.399648
C	2.416498	-1.953879	-0.034755
C	2.830280	1.066051	0.332522
C	1.084889	-1.900872	-0.110692
C	0.264253	-0.986324	-0.962187
C	0.270828	-2.740446	0.793268
C	-1.171790	-1.512100	-1.009654
C	1.714967	3.128628	0.711489
C	0.296509	2.834067	0.355000
C	-0.794168	2.545354	1.236451
C	-0.225284	2.810313	-0.894212
C	-1.893533	2.389893	0.459204
C	-3.330648	2.160465	0.766320
C	-3.899348	0.913681	0.133796
C	-4.074455	-0.242997	0.886016
C	-4.253823	0.895961	-1.214540
C	-4.595324	-1.393852	0.308105
C	-4.763163	-0.255494	-1.796906
C	-4.935422	-1.405772	-1.036710
H	3.266305	-1.446231	-1.947057
H	3.694973	0.877332	-1.626063
H	5.617127	-1.933996	1.032866
H	5.784584	-0.210332	1.343910
H	4.275189	-1.032856	1.717904
H	6.535044	0.057927	-1.140099
H	6.294777	-1.669942	-1.396342
H	5.454013	-0.503817	-2.416897
H	2.868636	-2.639255	0.675543
H	0.664715	-0.892047	-1.971831
H	0.264548	0.015534	-0.523717
H	-1.333583	-2.175021	-1.857768
H	-1.898714	-0.704706	-1.058542
H	1.887056	3.000337	1.780222
H	1.979173	4.154066	0.455971
H	-0.760054	2.481892	2.312654
H	0.200733	2.956973	-1.874307
H	-3.429909	2.107364	1.850816
H	-3.909516	3.030409	0.440785
H	-3.804489	-0.244679	1.934987
H	-4.141369	1.791136	-1.813955
H	-4.731621	-2.282421	0.910508
H	-5.031655	-0.253349	-2.845403
H	-5.338280	-2.302697	-1.488753

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	1.759490
S1	C16	1.817699
O2	C12	1.335363
O2	C17	1.433818
O3	C12	1.209760
O4	C15	1.211845
O5	C20	1.351889
O5	C21	1.355660
C6	C8	1.520647
C6	C7	1.486295
C6	C10	1.509183
C6	C9	1.507836
C7	C11	1.476848
C7	H29	1.087764
C7	C8	1.526654
C8	H30	1.083065
C8	C12	1.472048
C9	H33	1.086665
C9	H31	1.091298
C9	H32	1.090947
C10	H35	1.091391
C10	H34	1.091037
C10	H36	1.090488
C11	H37	1.085676
C11	C13	1.334825
C13	C15	1.478081
C13	C14	1.494953
C14	H39	1.093607
C14	C16	1.530004
C14	H38	1.090247
C16	H41	1.087517
C16	H40	1.088549
C17	C18	1.491936
C17	H43	1.089320
C17	H42	1.090075
C18	C20	1.354017
C18	C19	1.431743
C19	C21	1.355317
C19	H44	1.078612
C20	H45	1.078696
C21	C22	1.487366
C22	H47	1.094470
C22	H46	1.090323
C22	C23	1.509297
C23	C25	1.394266
C23	C24	1.390828
C24	H48	1.083155
C24	C26	1.389155
C25	H49	1.083182
C25	C27	1.387237
C26	H50	1.082137
C26	C28	1.387204
C27	C28	1.389500
C27	H51	1.082330
C28	H52	1.082179

Solvation input


CPCM Dielectric	-0.04445501Eh
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	-1590.09303947	Eh
Nuclear Repulsion	2844.93187659	Eh
Electronic Energy	-4435.02491606	Eh
One Electron Energy	-7830.81468768	Eh
Two Electron Energy	3395.78977161	Eh
Potential Energy	-3174.31864031	Eh
Kinetic Energy	1584.22560083	Eh
Virial Ratio	2.00370366
Dispersion correction	-0.031896730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.41394	-12.96178	0.45216
y	2.55606	-0.25437	2.30169
z	-7.08976	4.48022	-2.60954
μ [Debye]			8.91875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1590.09303947	Eh
Final Single Point Energy	-1590.1249362
CPCM Dielectric	-0.04445501	Eh
Nuclear Repulsion	2844.93187659	Eh
Dispersion correction	-0.031896730	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License