tefuryltrione_CONF530_water

Title:	tefuryltrione_CONF530_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376366
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_CONF530_water
Cl	1.311139	0.760916	-0.243106
S	-3.807783	-1.272003	-0.337739
O	-2.625542	5.422825	0.237813
O	-1.676245	1.953099	0.058276
O	1.709217	-2.222725	-1.793699
O	4.710800	-2.031371	1.808970
O	2.267663	-1.892513	2.263647
O	-3.992499	-0.971154	-1.757658
O	-4.413727	-2.501988	0.168801
C	-2.122469	4.182312	0.723080
C	-0.795180	4.501218	1.410349
C	-0.345507	5.765293	0.687023
C	-1.671624	6.461015	0.440814
C	-1.978421	3.232962	-0.455213
C	3.113345	-1.987139	0.076527
C	5.260980	-1.478772	-1.722613
C	4.024486	-2.145198	-2.292989
C	5.594954	-2.084150	-0.371622
C	2.843799	-2.107929	-1.356934
C	4.424438	-2.031291	0.542436
C	2.053144	-1.855075	1.046520
C	-1.169955	-0.314122	-0.300547
C	-1.584836	0.977979	-0.951581
C	0.625390	-1.673085	0.637152
C	-2.051903	-1.351105	0.027075
C	0.163320	-0.499599	0.053879
C	-0.279936	-2.672170	0.946747
C	-1.620225	-2.514190	0.644132
C	-4.426891	0.069063	0.648992
H	-2.846087	3.755436	1.426714
H	-0.956749	4.705983	2.470409
H	-0.078011	3.683252	1.338596
H	0.149149	5.522791	-0.255695
H	0.337915	6.375599	1.276198
H	-1.957994	7.070241	1.305874
H	-1.663129	7.110754	-0.436502
H	-2.913529	3.205631	-1.030838
H	-1.184549	3.575187	-1.134799
H	6.103584	-1.602214	-2.401675
H	5.092538	-0.405090	-1.612186
H	4.235306	-3.201569	-2.496940
H	3.723916	-1.697825	-3.241259
H	6.440604	-1.585525	0.103785
H	5.874924	-3.137816	-0.487885
H	-2.530586	0.877211	-1.487931
H	-0.842579	1.257497	-1.708472
H	0.059550	-3.584891	1.417892
H	-2.314326	-3.301429	0.898424
H	-3.973252	1.013197	0.361707
H	-4.221951	-0.141297	1.696570
H	-5.503423	0.112387	0.482504
H	3.849203	-2.011573	2.320217

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	1.730487
S2	O9	1.461716
S2	C25	1.795121
S2	O8	1.463147
S2	C29	1.776342
O3	C13	1.424432
O3	C10	1.423882
O4	C14	1.411747
O4	C23	1.406779
O5	C19	1.221154
O6	H52	1.002055
O6	C20	1.298504
O7	C21	1.236454
C10	H30	1.095877
C10	C11	1.528311
C10	C14	1.519997
C11	C12	1.524235
C11	H31	1.091678
C11	H32	1.090206
C12	H34	1.089342
C12	H33	1.091883
C12	C13	1.517641
C13	H35	1.096126
C13	H36	1.091749
C14	H37	1.098416
C14	H38	1.099631
C15	C20	1.392115
C15	C19	1.463576
C15	C21	1.443036
C16	H40	1.092410
C16	H39	1.089194
C16	C18	1.517629
C16	C17	1.516038
C17	H41	1.096340
C17	C19	1.507186
C17	H42	1.090734
C18	H44	1.096409
C18	C20	1.486070
C18	H43	1.090762
C21	C24	1.496390
C22	C25	1.400179
C22	C23	1.505157
C22	C26	1.391992
C23	H46	1.096339
C23	H45	1.091911
C24	C26	1.389527
C24	C27	1.383342
C25	C28	1.385594
C27	H47	1.081798
C27	C28	1.383079
C28	H48	1.079901
C29	H49	1.086145
C29	H51	1.090191
C29	H50	1.087967

Solvation input


CPCM Dielectric	-0.06101875Eh
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	-2161.10491160	Eh
Nuclear Repulsion	3298.32752521	Eh
Electronic Energy	-5459.43243681	Eh
One Electron Energy	-9527.13697042	Eh
Two Electron Energy	4067.70453361	Eh
Potential Energy	-4315.14836452	Eh
Kinetic Energy	2154.04345292	Eh
Virial Ratio	2.00327823
Dispersion correction	-0.029487201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.52100	0.57070	4.09170
y	24.51205	-23.25597	1.25608
z	-0.78584	1.60999	0.82415
μ [Debye]			11.07913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.1049116	Eh
Final Single Point Energy	-2161.1343988
CPCM Dielectric	-0.06101875	Eh
Nuclear Repulsion	3298.32752521	Eh
Dispersion correction	-0.029487201	Eh

Report data

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