tefuryltrione_CONF416_water

Title:	tefuryltrione_CONF416_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376388
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_CONF416_water
Cl	0.517055	-0.179577	2.282850
S	-4.022372	-1.090401	-0.742583
O	0.330805	2.748869	0.307456
O	-1.791699	1.643879	1.789543
O	1.569688	0.426182	-1.353963
O	4.507175	-2.389398	0.987021
O	2.094450	-2.945051	0.949935
O	-4.435620	0.312209	-0.761852
O	-4.273259	-1.875627	-1.950244
C	-0.930856	2.545247	-0.327671
C	-1.109417	3.707195	-1.312886
C	-0.149273	4.762712	-0.772653
C	0.972293	3.891835	-0.241760
C	-2.029833	2.542286	0.721944
C	2.928631	-1.011796	-0.086377
C	5.136722	0.474515	-1.174934
C	3.799013	1.176777	-1.014707
C	5.396537	-0.453259	-0.002404
C	2.664608	0.199985	-0.863172
C	4.230134	-1.321379	0.304287
C	1.872519	-1.901142	0.324477
C	-1.665666	-0.552042	0.708784
C	-2.376820	0.370720	1.682466
C	0.434467	-1.602162	0.034653
C	-2.268226	-1.207704	-0.373437
C	-0.307835	-0.811795	0.899377
C	-0.193560	-2.214001	-1.035120
C	-1.547715	-2.030244	-1.230011
C	-4.820356	-1.921925	0.605992
H	-0.917868	1.586321	-0.855520
H	-0.812068	3.403211	-2.318167
H	-2.143567	4.051828	-1.366830
H	-0.610033	5.335075	0.035921
H	0.189483	5.465510	-1.532894
H	1.653993	3.602929	-1.053430
H	1.568549	4.368800	0.539918
H	-2.102307	3.539314	1.168003
H	-2.988629	2.336637	0.235457
H	5.147929	-0.094575	-2.106875
H	5.938323	1.209028	-1.241485
H	3.589119	1.834861	-1.857916
H	3.810526	1.800622	-0.112529
H	5.602333	0.128315	0.904188
H	6.271879	-1.082318	-0.171447
H	-2.326036	-0.080632	2.676130
H	-3.434828	0.468211	1.440501
H	0.369889	-2.839763	-1.714028
H	-2.030985	-2.533062	-2.054423
H	-4.468680	-2.950564	0.649315
H	-5.891274	-1.904416	0.401186
H	-4.620868	-1.417056	1.547986
H	3.644733	-2.881284	1.150958

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	1.730359
S2	O8	1.462347
S2	C25	1.796401
S2	O9	1.462180
S2	C29	1.773941
O3	C13	1.421097
O3	C10	1.427108
O4	C14	1.415490
O4	C23	1.405264
O5	C19	1.221020
O6	C20	1.297514
O6	H52	1.006297
O7	C21	1.237011
C10	H30	1.094684
C10	C11	1.533837
C10	C14	1.519688
C11	C12	1.525727
C11	H32	1.091397
C11	H31	1.091518
C12	C13	1.515976
C12	H34	1.089333
C12	H33	1.092562
C13	H36	1.092720
C13	H35	1.098631
C14	H38	1.094646
C14	H37	1.094662
C15	C20	1.393689
C15	C21	1.440524
C15	C19	1.463397
C16	C17	1.519312
C16	H40	1.089267
C16	H39	1.092018
C16	C18	1.517595
C17	H42	1.096923
C17	C19	1.504646
C17	H41	1.090014
C18	H43	1.096581
C18	C20	1.485997
C18	H44	1.091107
C21	C24	1.497124
C22	C26	1.395529
C22	C25	1.401490
C22	C23	1.518317
C23	H46	1.089694
C23	H45	1.092550
C24	C27	1.383177
C24	C26	1.386881
C25	C28	1.389038
C27	C28	1.380393
C27	H47	1.081651
C28	H48	1.079829
C29	H50	1.090467
C29	H51	1.087217
C29	H49	1.087957

Solvation input


CPCM Dielectric	-0.06718526Eh
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	-2161.09981754	Eh
Nuclear Repulsion	3467.43596555	Eh
Electronic Energy	-5628.53578308	Eh
One Electron Energy	-9867.72152834	Eh
Two Electron Energy	4239.18574526	Eh
Potential Energy	-4315.12413966	Eh
Kinetic Energy	2154.02432212	Eh
Virial Ratio	2.00328478
Dispersion correction	-0.033998257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.25658	-2.87770	2.37889
y	21.92877	-21.95622	-0.02744
z	-8.92945	9.41400	0.48455
μ [Debye]			6.17120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.09981754	Eh
Final Single Point Energy	-2161.13381579
CPCM Dielectric	-0.06718526	Eh
Nuclear Repulsion	3467.43596555	Eh
Dispersion correction	-0.033998257	Eh

Report data

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