tefuryltrione_CONF421_water

Title:	tefuryltrione_CONF421_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376386
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_CONF421_water
Cl	1.156262	0.870680	0.587334
S	-3.762642	-1.223116	-0.775033
O	-1.816013	4.297706	-0.616523
O	-1.859065	1.761373	1.074413
O	1.832221	-1.462494	-1.855682
O	4.584481	-2.206050	1.872122
O	2.111823	-2.381146	2.133518
O	-3.821035	-0.373540	-1.965078
O	-4.272907	-2.587851	-0.899777
C	-2.003629	4.219663	0.791491
C	-0.621164	4.463247	1.430614
C	0.302930	4.726172	0.238241
C	-0.678206	5.106483	-0.856467
C	-2.673779	2.911920	1.161301
C	3.100842	-1.739379	0.103021
C	5.294770	-0.564309	-1.277073
C	4.164151	-1.122616	-2.119651
C	5.603257	-1.513631	-0.134100
C	2.927668	-1.430782	-1.316744
C	4.379242	-1.833526	0.645016
C	1.975774	-1.974713	0.974025
C	-1.244670	-0.206454	-0.055866
C	-1.701369	1.221792	-0.221376
C	0.571256	-1.734448	0.518716
C	-2.059970	-1.334087	-0.220729
C	0.069356	-0.452627	0.333634
C	-0.275271	-2.817570	0.373146
C	-1.590363	-2.620434	-0.005198
C	-4.639187	-0.451952	0.560151
H	-2.696251	5.012553	1.106686
H	-0.663849	5.325845	2.094668
H	-0.283579	3.615111	2.025217
H	0.846973	3.822526	-0.040615
H	1.035333	5.509374	0.429915
H	-0.937496	6.171577	-0.794458
H	-0.315495	4.906556	-1.865357
H	-2.985848	2.983114	2.205553
H	-3.585939	2.786400	0.562540
H	6.184872	-0.420539	-1.887949
H	5.018586	0.414298	-0.878251
H	4.481702	-2.061259	-2.588634
H	3.889136	-0.446041	-2.929647
H	6.358491	-1.109325	0.541298
H	6.002529	-2.457637	-0.523040
H	-2.632576	1.285441	-0.785169
H	-0.954426	1.763196	-0.808129
H	0.092740	-3.821906	0.534193
H	-2.236739	-3.476916	-0.126098
H	-4.495644	-1.039004	1.464818
H	-5.694258	-0.446172	0.285734
H	-4.300006	0.567831	0.714493
H	3.694681	-2.408610	2.286173

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	1.731147
S2	O8	1.463351
S2	O9	1.462338
S2	C25	1.794062
S2	C29	1.773624
O3	C10	1.422601
O3	C13	1.416439
O4	C14	1.412468
O4	C23	1.412475
O5	C19	1.221255
O6	H52	1.002104
O6	C20	1.298725
O7	C21	1.236172
C10	C14	1.515273
C10	C11	1.542407
C10	H30	1.098976
C11	H32	1.089427
C11	H31	1.089433
C11	C12	1.531285
C12	H33	1.091018
C12	H34	1.089293
C12	C13	1.518437
C13	H35	1.097953
C13	H36	1.090591
C14	H37	1.092208
C14	H38	1.098320
C15	C21	1.442154
C15	C20	1.391736
C15	C19	1.463200
C16	H40	1.092249
C16	H39	1.089092
C16	C17	1.516557
C16	C18	1.517486
C17	H42	1.090633
C17	C19	1.506159
C17	H41	1.096282
C18	H44	1.096285
C18	C20	1.485788
C18	H43	1.090873
C21	C24	1.495896
C22	C23	1.508593
C22	C25	1.401232
C22	C26	1.392471
C23	H45	1.090440
C23	H46	1.093307
C24	C27	1.382372
C24	C26	1.388965
C25	C28	1.386244
C27	H47	1.081693
C27	C28	1.382561
C28	H48	1.079806
C29	H51	1.085736
C29	H50	1.090189
C29	H49	1.087960

Solvation input


CPCM Dielectric	-0.06317045Eh
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	-2161.10238100	Eh
Nuclear Repulsion	3363.30217547	Eh
Electronic Energy	-5524.40455647	Eh
One Electron Energy	-9657.99684669	Eh
Two Electron Energy	4133.59229022	Eh
Potential Energy	-4315.14991516	Eh
Kinetic Energy	2154.04753416	Eh
Virial Ratio	2.00327516
Dispersion correction	-0.031196550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.72772	-0.54050	3.18722
y	23.41602	-21.96760	1.44842
z	0.00883	1.87354	1.88237
μ [Debye]			10.10333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.102381	Eh
Final Single Point Energy	-2161.13357755
CPCM Dielectric	-0.06317045	Eh
Nuclear Repulsion	3363.30217547	Eh
Dispersion correction	-0.031196550	Eh

Report data

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