tefuryltrione_CONF183_water

Title:	tefuryltrione_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376425
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_CONF183_water
Cl	0.879974	-0.279318	1.902450
S	-3.917644	-0.952627	-0.714025
O	-2.024041	4.123143	-0.268172
O	-1.493692	1.638541	0.954189
O	1.765364	0.253430	-1.334210
O	4.555339	-2.988984	0.573996
O	2.126567	-3.494543	0.289786
O	-4.384117	-1.874318	-1.748442
O	-4.619800	-0.981322	0.569152
C	-1.397944	4.014527	1.008181
C	0.114135	4.045779	0.748258
C	0.236147	3.642125	-0.717374
C	-1.050646	4.199040	-1.301362
C	-1.890739	2.763833	1.702164
C	3.025867	-1.390354	-0.233044
C	5.278446	0.312341	-0.793515
C	3.915067	0.950945	-0.582329
C	5.467886	-0.864196	0.146433
C	2.805687	-0.045389	-0.769070
C	4.302055	-1.786593	0.149461
C	1.938590	-2.319254	-0.044156
C	-1.442460	-0.654628	0.568430
C	-1.984287	0.424874	1.467724
C	0.510208	-1.900856	-0.199918
C	-2.172707	-1.277453	-0.450090
C	-0.094463	-0.994120	0.662333
C	-0.254771	-2.511390	-1.178360
C	-1.594133	-2.195841	-1.312332
C	-3.956433	0.689434	-1.384774
H	-1.699619	4.862366	1.633543
H	0.492182	5.058997	0.893173
H	0.668067	3.392229	1.422365
H	0.282710	2.559293	-0.827185
H	1.117121	4.062894	-1.201077
H	-0.913640	5.240552	-1.616019
H	-1.410206	3.636244	-2.165354
H	-1.476314	2.729430	2.718456
H	-2.984678	2.796003	1.801796
H	5.373899	-0.022429	-1.828314
H	6.065523	1.045134	-0.621829
H	3.758006	1.795607	-1.252927
H	3.838848	1.328733	0.444303
H	5.582796	-0.507987	1.177236
H	6.371726	-1.427614	-0.088950
H	-1.648167	0.256664	2.497359
H	-3.073792	0.427964	1.504086
H	0.197690	-3.225085	-1.853529
H	-2.170521	-2.667549	-2.094308
H	-4.999716	0.933976	-1.586459
H	-3.387306	0.704680	-2.312277
H	-3.540049	1.408130	-0.682864
H	3.701177	-3.510307	0.556229

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	1.731577
S2	C25	1.794430
S2	C29	1.774196
S2	O8	1.461893
S2	O9	1.463007
O3	C13	1.421527
O3	C10	1.425788
O4	C14	1.408331
O4	C23	1.406197
O5	C19	1.221044
O6	C20	1.300049
O6	H52	1.000843
O7	C21	1.236186
C10	C11	1.534575
C10	H30	1.095863
C10	C14	1.512843
C11	C12	1.525090
C11	H31	1.091114
C11	H32	1.090132
C12	H33	1.089381
C12	H34	1.089555
C12	C13	1.518892
C13	H36	1.092019
C13	H35	1.096598
C14	H38	1.098938
C14	H37	1.098081
C15	C19	1.464491
C15	C20	1.389954
C15	C21	1.442465
C16	H39	1.091783
C16	H40	1.089014
C16	C17	1.520269
C16	C18	1.517771
C17	C19	1.502757
C17	H42	1.096589
C17	H41	1.089873
C18	C20	1.486603
C18	H44	1.090767
C18	H43	1.096651
C21	C24	1.496527
C22	C25	1.399484
C22	C26	1.393258
C22	C23	1.505865
C23	H45	1.096093
C23	H46	1.090116
C24	C26	1.389703
C24	C27	1.383941
C25	C28	1.386234
C27	C28	1.382538
C27	H47	1.081635
C28	H48	1.079916
C29	H50	1.088301
C29	H51	1.087464
C29	H49	1.090375

Solvation input


CPCM Dielectric	-0.05958821Eh
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	-2161.10391743	Eh
Nuclear Repulsion	3424.43536478	Eh
Electronic Energy	-5585.53928221	Eh
One Electron Energy	-9779.94671631	Eh
Two Electron Energy	4194.40743410	Eh
Potential Energy	-4315.16075292	Eh
Kinetic Energy	2154.05683549	Eh
Virial Ratio	2.00327154
Dispersion correction	-0.032558113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.76499	-4.28766	4.47733
y	29.37777	-27.15895	2.21881
z	-5.60518	5.96622	0.36104
μ [Debye]			12.73436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10391743	Eh
Final Single Point Energy	-2161.13647555
CPCM Dielectric	-0.05958821	Eh
Nuclear Repulsion	3424.43536478	Eh
Dispersion correction	-0.032558113	Eh

Report data

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