tefuryltrione_CONF330_water

Title:	tefuryltrione_CONF330_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376403
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_CONF330_water
Cl	0.777069	0.215630	-1.530343
S	-4.142976	-1.525331	0.204273
O	-0.730727	5.109288	-0.437386
O	-1.715810	1.637843	-0.261877
O	1.339857	-0.207851	1.797488
O	4.564040	-2.579444	-0.625720
O	2.167244	-3.266724	-0.796691
O	-4.682498	-1.232277	-1.123569
O	-4.608377	-2.744513	0.863501
C	-0.958852	3.849171	0.184090
C	0.389805	3.430461	0.760023
C	1.365878	4.031096	-0.243596
C	0.668520	5.331728	-0.613784
C	-1.505081	2.893607	-0.869461
C	2.829064	-1.356142	0.394769
C	4.677024	0.776805	0.703068
C	3.510739	0.737631	1.671522
C	5.235364	-0.621425	0.504305
C	2.456411	-0.275201	1.305659
C	4.166429	-1.559249	0.073289
C	1.847774	-2.250391	-0.170122
C	-1.601242	-0.666004	-0.594837
C	-2.138453	0.628129	-1.151630
C	0.381047	-1.982134	-0.050116
C	-2.356886	-1.620670	0.093415
C	-0.227084	-0.889890	-0.654922
C	-0.406007	-2.905787	0.616306
C	-1.774151	-2.727297	0.691771
C	-4.462556	-0.164420	1.297759
H	-1.709589	3.979048	0.970290
H	0.528692	3.882742	1.744470
H	0.491864	2.353038	0.878342
H	1.478765	3.380371	-1.112754
H	2.357927	4.201625	0.173130
H	0.990611	6.146700	0.042902
H	0.859942	5.639673	-1.644040
H	-2.441117	3.294662	-1.279438
H	-0.797163	2.802099	-1.704074
H	4.354356	1.182280	-0.258448
H	5.457567	1.435610	1.081148
H	3.028211	1.713114	1.760657
H	3.868352	0.475544	2.673814
H	5.657697	-1.000959	1.441901
H	6.040124	-0.638123	-0.231985
H	-3.222809	0.628836	-1.258451
H	-1.739276	0.785198	-2.159350
H	0.048859	-3.765126	1.090012
H	-2.371230	-3.454840	1.221302
H	-4.072876	0.764713	0.890031
H	-4.003858	-0.371197	2.262674
H	-5.544561	-0.090046	1.411253
H	3.760855	-3.135661	-0.844489

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	1.731144
S2	O8	1.462918
S2	C25	1.792065
S2	O9	1.462048
S2	C29	1.774802
O3	C10	1.423435
O3	C13	1.427756
O4	C14	1.410854
O4	C23	1.410606
O5	C19	1.221935
O6	C20	1.299040
O6	H52	1.001171
O7	C21	1.235954
C10	H30	1.094799
C10	C11	1.525088
C10	C14	1.523627
C11	H32	1.088695
C11	H31	1.092238
C11	C12	1.523395
C12	H34	1.089450
C12	H33	1.091614
C12	C13	1.521509
C13	H36	1.092200
C13	H35	1.095061
C14	H38	1.098226
C14	H37	1.097766
C15	C20	1.390377
C15	C19	1.461856
C15	C21	1.442814
C16	C17	1.516462
C16	H40	1.089135
C16	H39	1.092263
C16	C18	1.518650
C17	H42	1.095977
C17	H41	1.091946
C17	C19	1.507081
C18	C20	1.485904
C18	H43	1.096128
C18	H44	1.090890
C21	C24	1.495878
C22	C26	1.393573
C22	C25	1.398598
C22	C23	1.507778
C23	H46	1.095223
C23	H45	1.089605
C24	C27	1.384452
C24	C26	1.388744
C25	C28	1.386446
C27	C28	1.381800
C27	H47	1.081556
C28	H48	1.079919
C29	H51	1.090480
C29	H50	1.088219
C29	H49	1.086913

Solvation input


CPCM Dielectric	-0.06069072Eh
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	-2161.10236838	Eh
Nuclear Repulsion	3409.97584643	Eh
Electronic Energy	-5571.07821482	Eh
One Electron Energy	-9750.08479514	Eh
Two Electron Energy	4179.00658032	Eh
Potential Energy	-4315.14930092	Eh
Kinetic Energy	2154.04693254	Eh
Virial Ratio	2.00327543
Dispersion correction	-0.032748628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.49124	-7.24457	4.24667
y	28.38582	-26.61496	1.77086
z	8.85803	-7.71198	1.14605
μ [Debye]			12.05241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10236838	Eh
Final Single Point Energy	-2161.13511701
CPCM Dielectric	-0.06069072	Eh
Nuclear Repulsion	3409.97584643	Eh
Dispersion correction	-0.032748628	Eh

Report data

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