tefuryltrione_CONF572_water

Title:	tefuryltrione_CONF572_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376355
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_CONF572_water
Cl	1.070322	-0.048189	1.644496
S	-3.893785	-1.028957	-0.522740
O	-0.577049	5.282313	1.021468
O	-1.178873	1.771504	0.474549
O	1.833492	-0.406622	-1.634524
O	4.476097	-3.393745	0.832670
O	2.003095	-3.625716	0.904937
O	-4.465160	-2.148517	-1.269446
O	-4.510460	-0.701912	0.762556
C	-0.751435	4.094424	0.253574
C	-1.764188	4.440259	-0.837675
C	-2.566513	5.565657	-0.195030
C	-1.490575	6.288323	0.593633
C	-1.229637	2.991022	1.183626
C	3.043608	-1.874389	-0.257880
C	5.287855	-0.147833	-0.541367
C	4.168920	-0.000581	-1.554670
C	5.553710	-1.617646	-0.272905
C	2.912076	-0.734853	-1.164926
C	4.306684	-2.324165	0.117188
C	1.895400	-2.581038	0.251629
C	-1.335926	-0.569130	0.525525
C	-1.768281	0.711210	1.190322
C	0.497650	-2.099155	0.024816
C	-2.153109	-1.375499	-0.274704
C	-0.006801	-0.967391	0.651251
C	-0.348363	-2.876391	-0.746731
C	-1.672426	-2.512889	-0.904688
C	-3.904111	0.398117	-1.575184
H	0.214704	3.800712	-0.171602
H	-1.252300	4.800311	-1.732180
H	-2.374553	3.585333	-1.130240
H	-3.336504	5.167556	0.469106
H	-3.054932	6.214155	-0.921250
H	-0.974396	7.021315	-0.036960
H	-1.874493	6.814193	1.469933
H	-0.586532	2.939475	2.072441
H	-2.251241	3.202232	1.530214
H	6.194742	0.329642	-0.909772
H	5.018507	0.352112	0.391556
H	4.489316	-0.408593	-2.520534
H	3.914957	1.045963	-1.727729
H	6.301378	-1.761954	0.508319
H	5.942827	-2.105881	-1.174169
H	-1.434316	0.700375	2.234759
H	-2.851808	0.823630	1.223986
H	0.025430	-3.766249	-1.234992
H	-2.316118	-3.124373	-1.519503
H	-3.412590	1.238014	-1.089275
H	-4.945643	0.648062	-1.779019
H	-3.393167	0.154310	-2.504563
H	3.571340	-3.784683	1.020298

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	1.729642
S2	O9	1.462611
S2	C25	1.792084
S2	C29	1.773213
S2	O8	1.462003
O3	C10	1.425185
O3	C13	1.424650
O4	C14	1.411592
O4	C23	1.408530
O5	C19	1.221311
O6	C20	1.297928
O6	H52	1.003306
O7	C21	1.236835
C10	H30	1.095658
C10	C11	1.528429
C10	C14	1.520253
C11	H31	1.091699
C11	C12	1.524217
C11	H32	1.090430
C12	H33	1.091992
C12	H34	1.089265
C12	C13	1.517194
C13	H36	1.091711
C13	H35	1.096068
C14	H38	1.099276
C14	H37	1.098287
C15	C20	1.392241
C15	C21	1.441296
C15	C19	1.462387
C16	H40	1.092172
C16	C17	1.516734
C16	H39	1.089105
C16	C18	1.517597
C17	H41	1.096367
C17	H42	1.090734
C17	C19	1.506888
C18	C20	1.485401
C18	H44	1.096386
C18	H43	1.090937
C21	C24	1.495781
C22	C23	1.506040
C22	C25	1.399423
C22	C26	1.393195
C23	H45	1.096585
C23	H46	1.089863
C24	C26	1.388446
C24	C27	1.383878
C25	C28	1.386215
C27	H47	1.081650
C27	C28	1.382110
C28	H48	1.079930
C29	H49	1.087717
C29	H51	1.088233
C29	H50	1.090326

Solvation input


CPCM Dielectric	-0.06216805Eh
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	-2161.10432948	Eh
Nuclear Repulsion	3319.35418401	Eh
Electronic Energy	-5480.45851349	Eh
One Electron Energy	-9569.47678961	Eh
Two Electron Energy	4089.01827612	Eh
Potential Energy	-4315.16229364	Eh
Kinetic Energy	2154.05796416	Eh
Virial Ratio	2.00327121
Dispersion correction	-0.029598877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.06176	2.01739	3.07915
y	31.57846	-29.99716	1.58130
z	-9.65319	8.19095	-1.46224
μ [Debye]			9.55114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10432948	Eh
Final Single Point Energy	-2161.13392836
CPCM Dielectric	-0.06216805	Eh
Nuclear Repulsion	3319.35418401	Eh
Dispersion correction	-0.029598877	Eh

Report data

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