tefuryltrione_CONF377_water

Title:	tefuryltrione_CONF377_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376397
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23ClO7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
tefuryltrione_CONF377_water
Cl	1.123830	-0.344167	-2.163445
S	-3.808212	-0.731774	0.381098
O	-1.851849	4.522464	-0.687340
O	-2.089247	1.701308	-1.051730
O	1.709026	0.021402	1.219068
O	4.597134	-3.233125	-0.547259
O	2.140435	-3.565761	-0.760751
O	-4.449083	-0.120812	-0.779957
O	-4.460298	-1.910098	0.954294
C	-1.339070	3.570423	0.228238
C	-0.150534	4.253605	0.919814
C	-0.382341	5.750804	0.660674
C	-1.733399	5.782165	-0.051213
C	-0.940602	2.312276	-0.496771
C	3.046894	-1.629935	0.212415
C	5.255990	-0.266848	1.455226
C	4.022882	0.538102	1.084889
C	5.550513	-1.298557	0.382620
C	2.821587	-0.341569	0.871803
C	4.346551	-2.086568	0.008530
C	1.957706	-2.450569	-0.259516
C	-1.301437	-0.580676	-0.939713
C	-1.798451	0.553729	-1.811548
C	0.535392	-1.993305	-0.161579
C	-2.103377	-1.195328	0.034437
C	0.017974	-1.023014	-1.011814
C	-0.299503	-2.604751	0.752817
C	-1.619290	-2.204343	0.853137
C	-3.652745	0.474220	1.668430
H	-2.107382	3.333326	0.978998
H	-0.128230	4.008434	1.980536
H	0.796776	3.921980	0.490305
H	0.401336	6.159283	0.022940
H	-0.398975	6.339404	1.576912
H	-2.547905	5.927147	0.669860
H	-1.812468	6.562489	-0.808636
H	-0.209827	2.551253	-1.281382
H	-0.444155	1.648133	0.221567
H	6.113589	0.393660	1.572401
H	5.101313	-0.763531	2.415026
H	4.201451	1.075258	0.145688
H	3.785175	1.284314	1.842610
H	6.344954	-1.982401	0.685062
H	5.896799	-0.802501	-0.532026
H	-2.708537	0.261693	-2.328500
H	-1.062672	0.782417	-2.584594
H	0.080104	-3.377476	1.407706
H	-2.253520	-2.681938	1.585810
H	-4.662508	0.761727	1.963082
H	-3.113926	1.341178	1.299182
H	-3.130709	0.033582	2.515074
H	3.720935	-3.665165	-0.773793

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.734937
S2	C25	1.800422
S2	O8	1.460150
S2	C29	1.770823
S2	O9	1.463632
O3	C10	1.416901
O3	C13	1.416169
O4	C14	1.414442
O4	C23	1.406707
O5	C19	1.220710
O6	H52	1.002846
O6	C20	1.298571
O7	C21	1.236236
C10	H30	1.100072
C10	C14	1.505772
C10	C11	1.535459
C11	H32	1.091719
C11	H31	1.088916
C11	C12	1.537040
C12	H34	1.089137
C12	C13	1.527457
C12	H33	1.089821
C13	H36	1.090343
C13	H35	1.097445
C14	H37	1.098525
C14	H38	1.097067
C15	C20	1.392548
C15	C21	1.443083
C15	C19	1.464733
C16	H40	1.091712
C16	C17	1.518436
C16	H39	1.088796
C16	C18	1.517119
C17	H42	1.089715
C17	H41	1.096596
C17	C19	1.504107
C18	C20	1.486751
C18	H43	1.090986
C18	H44	1.096614
C21	C24	1.497217
C22	C25	1.403522
C22	C23	1.514594
C22	C26	1.393451
C23	H46	1.091453
C23	H45	1.086637
C24	C26	1.389995
C24	C27	1.380955
C25	C28	1.386622
C27	C28	1.382833
C27	H47	1.081705
C28	H48	1.080349
C29	H51	1.087883
C29	H49	1.090459
C29	H50	1.085489

Solvation input


CPCM Dielectric	-0.06608056Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10335283	Eh
Nuclear Repulsion	3372.09709029	Eh
Electronic Energy	-5533.20044312	Eh
One Electron Energy	-9674.76545137	Eh
Two Electron Energy	4141.56500825	Eh
Potential Energy	-4315.16001121	Eh
Kinetic Energy	2154.05665838	Eh
Virial Ratio	2.00327136
Dispersion correction	-0.031320827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.38058	-4.01216	5.36842
y	30.44879	-29.07971	1.36908
z	16.26689	-13.87346	2.39343
μ [Debye]			15.34009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10335283	Eh
Final Single Point Energy	-2161.13467366
CPCM Dielectric	-0.06608056	Eh
Nuclear Repulsion	3372.09709029	Eh
Dispersion correction	-0.031320827	Eh

Report data

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