tefuryltrione_CONF693_water

Title:	tefuryltrione_CONF693_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376341
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_CONF693_water
Cl	1.163808	1.029579	1.175098
S	-3.855614	-1.111924	0.328037
O	-2.363632	4.212925	-2.159316
O	-1.500808	2.398253	0.836778
O	1.520434	-2.356134	1.867598
O	4.818665	-1.056085	-1.208099
O	2.423171	-0.733831	-1.792252
O	-4.473907	0.189902	0.079674
O	-4.338251	-2.242968	-0.462597
C	-1.598175	3.869431	-1.005636
C	-0.172780	3.614064	-1.493818
C	-0.115829	4.429982	-2.778643
C	-1.524812	4.249041	-3.308946
C	-2.241273	2.669548	-0.336206
C	3.082020	-1.573807	0.296885
C	5.065406	-1.769859	2.332916
C	3.788870	-2.565353	2.525040
C	5.519008	-1.861288	0.888514
C	2.690232	-2.157872	1.579047
C	4.428564	-1.479150	-0.044794
C	2.106866	-1.118898	-0.660930
C	-1.292623	-0.000028	0.657058
C	-1.812122	1.177060	1.459148
C	0.643854	-1.094432	-0.349368
C	-2.081524	-1.005654	0.084617
C	0.079963	-0.096643	0.432767
C	-0.177664	-2.033847	-0.944742
C	-1.537497	-2.008656	-0.704287
C	-4.038430	-1.537578	2.040292
H	-1.613889	4.719797	-0.312323
H	0.575772	3.910032	-0.761521
H	-0.024630	2.552822	-1.711901
H	0.642093	4.079054	-3.477805
H	0.083416	5.481360	-2.562448
H	-1.852682	5.063056	-3.957950
H	-1.610344	3.313727	-3.874000
H	-3.289593	2.878464	-0.089865
H	-2.222999	1.821279	-1.032593
H	4.900415	-0.724765	2.600924
H	5.847599	-2.147869	2.988701
H	3.413455	-2.488415	3.545761
H	3.985234	-3.628022	2.342029
H	5.811684	-2.889441	0.646830
H	6.390146	-1.234524	0.692982
H	-1.326042	1.183759	2.436426
H	-2.883614	1.105755	1.646937
H	0.243924	-2.807370	-1.572267
H	-2.161895	-2.771869	-1.143681
H	-3.530381	-2.480921	2.229008
H	-5.106223	-1.646730	2.231473
H	-3.630247	-0.758475	2.679353
H	4.000663	-0.846358	-1.749523

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	1.730362
S2	C29	1.773815
S2	C25	1.793862
S2	O9	1.461951
S2	O8	1.462437
O3	C10	1.426496
O3	C13	1.423577
O4	C23	1.405551
O4	C14	1.413429
O5	C19	1.221064
O6	H52	1.003121
O6	C20	1.297860
O7	C21	1.236210
C10	H30	1.097293
C10	C14	1.517047
C10	C11	1.528164
C11	C12	1.523070
C11	H31	1.088203
C11	H32	1.093500
C12	H33	1.089231
C12	H34	1.091712
C12	C13	1.516309
C13	H36	1.096090
C13	H35	1.091479
C14	H37	1.096952
C14	H38	1.097656
C15	C20	1.392439
C15	C19	1.462385
C15	C21	1.440582
C16	H40	1.088472
C16	C17	1.516333
C16	C18	1.516711
C16	H39	1.091454
C17	H42	1.096046
C17	H41	1.090288
C17	C19	1.505971
C18	H44	1.090847
C18	C20	1.485315
C18	H43	1.095979
C21	C24	1.496019
C22	C23	1.516167
C22	C25	1.400477
C22	C26	1.394142
C23	H45	1.091509
C23	H46	1.090158
C24	C26	1.387549
C24	C27	1.382701
C25	C28	1.387209
C27	C28	1.381159
C27	H47	1.081602
C28	H48	1.079553
C29	H49	1.087945
C29	H51	1.087205
C29	H50	1.090251

Solvation input


CPCM Dielectric	-0.06275849Eh
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	-2161.10265482	Eh
Nuclear Repulsion	3364.96300841	Eh
Electronic Energy	-5526.06566323	Eh
One Electron Energy	-9660.92205855	Eh
Two Electron Energy	4134.85639532	Eh
Potential Energy	-4315.17180930	Eh
Kinetic Energy	2154.06915448	Eh
Virial Ratio	2.00326522
Dispersion correction	-0.031147697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.10888	-0.78938	4.31950
y	8.89871	-10.52717	-1.62846
z	-0.70688	2.72002	2.01313
μ [Debye]			12.80084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10265482	Eh
Final Single Point Energy	-2161.13380252
CPCM Dielectric	-0.06275849	Eh
Nuclear Repulsion	3364.96300841	Eh
Dispersion correction	-0.031147697	Eh

Report data

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