tefuryltrione_CONF76_water

Title:	tefuryltrione_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376336
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_CONF76_water
Cl	0.982102	1.238444	1.165458
S	-3.946866	-1.096237	0.286304
O	-1.539604	1.598720	-2.067143
O	-1.687198	2.553768	0.789504
O	1.553489	-2.031585	1.920430
O	4.710527	-0.658319	-1.265079
O	2.299194	-0.598797	-1.850510
O	-4.643625	0.151129	-0.031122
O	-4.360174	-2.294229	-0.444639
C	-1.752950	2.934362	-1.643216
C	-0.372501	3.620950	-1.681866
C	0.525221	2.620255	-2.422599
C	-0.473958	1.625027	-2.996435
C	-2.473245	2.970943	-0.311388
C	3.029420	-1.202006	0.293353
C	5.024785	-1.044546	2.319375
C	3.825834	-1.931814	2.593830
C	5.484319	-1.224174	0.884006
C	2.695654	-1.724124	1.617951
C	4.361826	-1.019647	-0.068265
C	2.015362	-0.894215	-0.682358
C	-1.429920	0.137840	0.601370
C	-2.004177	1.312567	1.369812
C	0.555186	-0.911838	-0.360036
C	-2.178532	-0.906211	0.042923
C	-0.050024	0.071232	0.410852
C	-0.232371	-1.876594	-0.963469
C	-1.592924	-1.897867	-0.730843
C	-4.113636	-1.443444	2.018441
H	-2.422654	3.438961	-2.355403
H	-0.441031	4.573256	-2.206655
H	0.010180	3.829464	-0.683268
H	1.203281	2.123332	-1.728331
H	1.132397	3.083580	-3.199547
H	-0.828538	1.956222	-3.981795
H	-0.077339	0.614540	-3.103103
H	-2.761713	4.010794	-0.131682
H	-3.401398	2.395932	-0.378179
H	4.765011	0.002384	2.493235
H	5.838962	-1.289810	3.000574
H	3.438677	-1.787462	3.603418
H	4.120699	-2.985472	2.519338
H	5.864524	-2.241555	0.730614
H	6.297196	-0.544201	0.625167
H	-1.575925	1.314930	2.375098
H	-3.082912	1.223506	1.496420
H	0.218115	-2.636660	-1.587484
H	-2.186738	-2.688607	-1.164098
H	-3.551236	-2.344313	2.255717
H	-5.174092	-1.604692	2.213826
H	-3.755690	-0.610063	2.618818
H	3.875383	-0.570936	-1.815872

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	1.731213
S2	C29	1.774447
S2	C25	1.795090
S2	O9	1.462972
S2	O8	1.463610
O3	C10	1.417452
O3	C13	1.414170
O4	C23	1.406347
O4	C14	1.415580
O5	C19	1.220888
O6	H52	1.004228
O6	C20	1.297888
O7	C21	1.237906
C10	C14	1.514572
C10	H30	1.100152
C10	C11	1.542250
C11	H31	1.089489
C11	H32	1.089551
C11	C12	1.534920
C12	H34	1.089487
C12	H33	1.090278
C12	C13	1.522539
C13	H36	1.090765
C13	H35	1.098340
C14	H37	1.093983
C14	H38	1.093877
C15	C20	1.392598
C15	C19	1.462384
C15	C21	1.440507
C16	H40	1.089528
C16	C17	1.516593
C16	C18	1.517802
C16	H39	1.092599
C17	H42	1.096672
C17	H41	1.090869
C17	C19	1.507575
C18	C20	1.486150
C18	H43	1.096882
C18	H44	1.090931
C21	C24	1.495432
C22	C23	1.516660
C22	C25	1.400830
C22	C26	1.394578
C23	H45	1.092705
C23	H46	1.089785
C24	C26	1.388155
C24	C27	1.383883
C25	C28	1.387455
C27	C28	1.380461
C27	H47	1.081680
C28	H48	1.079627
C29	H49	1.088191
C29	H51	1.087705
C29	H50	1.090295

Solvation input


CPCM Dielectric	-0.06108970Eh
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	-2161.09876791	Eh
Nuclear Repulsion	3494.18397679	Eh
Electronic Energy	-5655.28274470	Eh
One Electron Energy	-9920.85631058	Eh
Two Electron Energy	4265.57356588	Eh
Potential Energy	-4315.13064446	Eh
Kinetic Energy	2154.03187656	Eh
Virial Ratio	2.00328077
Dispersion correction	-0.035311085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.36023	-2.61366	3.74657
y	7.58110	-7.71743	-0.13634
z	-0.50485	2.34774	1.84289
μ [Debye]			10.61839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.09876791	Eh
Final Single Point Energy	-2161.13407899
CPCM Dielectric	-0.0610897	Eh
Nuclear Repulsion	3494.18397679	Eh
Dispersion correction	-0.035311085	Eh

Report data

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