tefuryltrione_CONF180_octanol

Title:	tefuryltrione_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376548
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_CONF180_octanol
Cl	1.627125	-0.301026	-1.873551
S	-3.384379	-0.189461	0.535232
O	-2.686729	3.999230	0.879762
O	-1.281253	2.030813	-0.587355
O	2.295883	-0.416873	1.448890
O	4.488369	-3.963707	-0.703491
O	2.005870	-3.846735	-0.794919
O	-3.880579	0.609431	-0.579822
O	-4.216413	-1.310295	0.968833
C	-1.814115	4.323685	-0.184432
C	-2.411369	5.592247	-0.784685
C	-3.917729	5.359831	-0.633155
C	-4.017131	4.333923	0.506583
C	-1.721118	3.212284	-1.215399
C	3.283397	-2.177841	0.247945
C	5.747298	-1.323355	1.456849
C	4.658313	-0.289240	1.226648
C	5.808034	-2.293698	0.291469
C	3.311866	-0.927819	1.014519
C	4.468152	-2.837261	-0.059448
C	2.046649	-2.750045	-0.228596
C	-0.830782	-0.280967	-0.700701
C	-1.146746	0.962330	-1.490272
C	0.736026	-2.045138	-0.066194
C	-1.748652	-0.860265	0.188519
C	0.407704	-0.911650	-0.802174
C	-0.209719	-2.603436	0.771893
C	-1.449813	-2.008087	0.905556
C	-3.098590	0.845093	1.947967
H	-0.822767	4.491643	0.247039
H	-2.089323	6.458968	-0.205239
H	-2.107975	5.759262	-1.818761
H	-4.350313	4.963474	-1.551874
H	-4.449529	6.281283	-0.398756
H	-4.522091	4.733180	1.388798
H	-4.565931	3.441136	0.189532
H	-2.689673	3.047627	-1.709777
H	-1.015157	3.523151	-1.998410
H	6.713153	-0.833196	1.576889
H	5.551522	-1.869399	2.382696
H	4.884962	0.290935	0.323650
H	4.590976	0.417390	2.054184
H	6.491907	-3.121404	0.486720
H	6.184507	-1.783444	-0.603795
H	-2.058703	0.806775	-2.073091
H	-0.355072	1.169508	-2.214301
H	0.022145	-3.496164	1.337628
H	-2.173714	-2.451416	1.574410
H	-4.057810	1.275928	2.237587
H	-2.394674	1.631400	1.697422
H	-2.711960	0.232121	2.759999
H	3.539676	-4.222754	-0.901996

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	1.734272
S2	C25	1.801608
S2	O8	1.458694
S2	C29	1.774203
S2	O9	1.461697
O3	C13	1.421707
O3	C10	1.413943
O4	C23	1.405349
O4	C14	1.408472
O5	C19	1.217360
O6	H52	1.003259
O6	C20	1.297721
O7	C21	1.234955
C10	C11	1.525210
C10	C14	1.518800
C10	H30	1.094143
C11	H31	1.091181
C11	H32	1.090530
C11	C12	1.531698
C12	H34	1.089416
C12	H33	1.090079
C12	C13	1.536675
C13	H35	1.092105
C13	H36	1.094884
C14	H38	1.099148
C14	H37	1.099827
C15	C21	1.443625
C15	C20	1.390313
C15	C19	1.466629
C16	C17	1.519301
C16	H39	1.089744
C16	H40	1.092559
C16	C18	1.517684
C17	C19	1.505225
C17	H42	1.090264
C17	H41	1.096986
C18	H44	1.097082
C18	H43	1.091285
C18	C20	1.487914
C21	C24	1.496997
C22	C26	1.393523
C22	C25	1.403134
C22	C23	1.506334
C23	H45	1.093408
C23	H46	1.092652
C24	C27	1.381492
C24	C26	1.390776
C25	C28	1.385981
C27	H47	1.082026
C27	C28	1.382078
C28	H48	1.080712
C29	H51	1.088399
C29	H49	1.090689
C29	H50	1.084689

Solvation input


CPCM Dielectric	-0.04688888Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2161.10642399	Eh
Nuclear Repulsion	3335.15482641	Eh
Electronic Energy	-5496.26125041	Eh
One Electron Energy	-9602.03321306	Eh
Two Electron Energy	4105.77196265	Eh
Potential Energy	-4315.16881162	Eh
Kinetic Energy	2154.06238763	Eh
Virial Ratio	2.00327012
Dispersion correction	-0.031046866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.99182	7.62819	3.63638
y	28.85590	-27.69813	1.15778
z	7.25007	-7.10373	0.14633
μ [Debye]			9.70724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10642399	Eh
Final Single Point Energy	-2161.13747086
CPCM Dielectric	-0.04688888	Eh
Nuclear Repulsion	3335.15482641	Eh
Dispersion correction	-0.031046866	Eh

Report data

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