tefuryltrione_CONF344_water

Title:	tefuryltrione_CONF344_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376401
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_CONF344_water
Cl	0.855403	0.352277	1.381841
S	-4.025760	-1.432814	-0.445743
O	-1.474015	5.060767	1.186261
O	-1.600674	1.681267	-0.198905
O	1.578219	-0.588303	-1.835330
O	4.548483	-2.714330	1.102128
O	2.111688	-3.193271	1.286932
O	-4.493437	-2.702293	-1.000559
O	-4.650251	-0.975239	0.795945
C	-0.980485	3.738575	0.974657
C	0.415592	3.902883	0.380961
C	0.303452	5.237936	-0.345820
C	-0.601074	6.017754	0.591545
C	-1.952279	3.029962	0.033930
C	2.948956	-1.598558	-0.217984
C	4.983082	0.270467	-0.900917
C	3.849622	0.089209	-1.892042
C	5.414404	-1.076994	-0.351173
C	2.687131	-0.689859	-1.333391
C	4.256627	-1.828230	0.199181
C	1.887713	-2.307643	0.453882
C	-1.506235	-0.564520	0.426014
C	-2.042953	0.790336	0.803664
C	0.446656	-2.007153	0.188930
C	-2.256040	-1.574302	-0.189033
C	-0.148712	-0.822028	0.600897
C	-0.334539	-2.986395	-0.397849
C	-1.685735	-2.770666	-0.594082
C	-4.208361	-0.195027	-1.704541
H	-0.948358	3.221172	1.939266
H	1.161699	3.962483	1.176256
H	0.695909	3.074674	-0.269363
H	-0.163740	5.110803	-1.324539
H	1.263869	5.728862	-0.497271
H	-0.013886	6.519517	1.368763
H	-1.197395	6.777412	0.081960
H	-2.973825	3.103830	0.428308
H	-1.944037	3.523212	-0.942167
H	5.828876	0.759683	-1.382095
H	4.664452	0.916801	-0.080187
H	4.208103	-0.461244	-2.769970
H	3.475343	1.046954	-2.256727
H	6.173366	-0.976926	0.425910
H	5.857152	-1.688559	-1.146045
H	-1.672411	1.063599	1.796826
H	-3.130912	0.801616	0.877557
H	0.111648	-3.918479	-0.717244
H	-2.278906	-3.540365	-1.065397
H	-3.652070	-0.504313	-2.587564
H	-3.854431	0.771584	-1.356278
H	-5.270817	-0.132607	-1.940328
H	3.696127	-3.160830	1.382726

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	1.731217
S2	O9	1.463268
S2	C25	1.793830
S2	C29	1.774833
S2	O8	1.462231
O3	C13	1.425320
O3	C10	1.427074
O4	C23	1.412272
O4	C14	1.413088
O5	C19	1.221451
O6	C20	1.298332
O6	H52	1.002301
O7	C21	1.236315
C10	H30	1.095084
C10	C14	1.526920
C10	C11	1.525943
C11	C12	1.524189
C11	H32	1.089692
C11	H31	1.092118
C12	H34	1.089195
C12	C13	1.518202
C12	H33	1.091935
C13	H35	1.095730
C13	H36	1.091950
C14	H37	1.097518
C14	H38	1.093677
C15	C20	1.391682
C15	C19	1.462333
C15	C21	1.442374
C16	H39	1.089143
C16	C17	1.516547
C16	H40	1.092186
C16	C18	1.517863
C17	H41	1.096478
C17	H42	1.091034
C17	C19	1.506792
C18	C20	1.485831
C18	H44	1.096293
C18	H43	1.090823
C21	C24	1.495707
C22	C23	1.505430
C22	C26	1.392754
C22	C25	1.400054
C23	H45	1.094689
C23	H46	1.090524
C24	C26	1.388777
C24	C27	1.383290
C25	C28	1.385857
C27	C28	1.382309
C27	H47	1.081608
C28	H48	1.080012
C29	H50	1.086688
C29	H51	1.090094
C29	H49	1.088507

Solvation input


CPCM Dielectric	-0.06250859Eh
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	-2161.10306746	Eh
Nuclear Repulsion	3356.12322194	Eh
Electronic Energy	-5517.22628940	Eh
One Electron Energy	-9642.76973079	Eh
Two Electron Energy	4125.54344139	Eh
Potential Energy	-4315.14813029	Eh
Kinetic Energy	2154.04506283	Eh
Virial Ratio	2.00327663
Dispersion correction	-0.030774249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.98753	-4.66116	4.32637
y	29.54632	-27.77463	1.77169
z	-10.49154	8.85390	-1.63764
μ [Debye]			12.59108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10306746	Eh
Final Single Point Energy	-2161.13384171
CPCM Dielectric	-0.06250859	Eh
Nuclear Repulsion	3356.12322194	Eh
Dispersion correction	-0.030774249	Eh

Report data

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