tefuryltrione_CONF25_gas

Title:	tefuryltrione_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376607
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_CONF25_gas
Cl	0.670740	-0.721661	2.296661
S	-3.887046	-0.824298	-0.899118
O	-2.025033	3.583021	-0.441149
O	-2.385331	1.426165	1.373635
O	1.744867	0.676440	-0.593396
O	4.552953	-2.922875	0.507245
O	2.155558	-3.345692	0.210959
O	-4.180989	-1.616744	-2.084331
O	-4.668948	-1.034202	0.308215
C	-1.480079	3.566506	0.856906
C	-0.200235	4.394876	0.742569
C	0.293193	4.064584	-0.670579
C	-0.972886	3.560142	-1.386770
C	-1.184439	2.156233	1.341722
C	3.044221	-1.187593	0.008749
C	5.329313	0.474501	-0.508499
C	4.023585	1.152517	-0.127352
C	5.523933	-0.791998	0.307074
C	2.828290	0.236236	-0.274027
C	4.319276	-1.671980	0.265857
C	1.952006	-2.142138	0.038593
C	-1.529991	-0.727158	0.685881
C	-2.249020	0.079621	1.749710
C	0.530717	-1.727284	-0.162997
C	-2.135343	-1.089366	-0.528618
C	-0.191011	-1.079631	0.831705
C	-0.106722	-2.083068	-1.333826
C	-1.440087	-1.764903	-1.517077
C	-3.982956	0.889169	-1.371816
H	-2.215972	4.024477	1.524454
H	-0.437825	5.455190	0.836706
H	0.534088	4.156887	1.513287
H	1.057555	3.288177	-0.653629
H	0.723118	4.936003	-1.163550
H	-1.263597	4.194599	-2.226583
H	-0.815676	2.547610	-1.775728
H	-0.438939	1.681763	0.688433
H	-0.739268	2.211763	2.346263
H	5.321971	0.227351	-1.573228
H	6.170461	1.150308	-0.351441
H	3.844435	2.049297	-0.720794
H	4.063124	1.470567	0.921619
H	5.709580	-0.541111	1.358499
H	6.390946	-1.363958	-0.027923
H	-1.720960	-0.009897	2.702966
H	-3.253005	-0.306867	1.898448
H	0.434407	-2.610735	-2.107561
H	-1.942449	-2.059782	-2.426683
H	-3.657470	1.534854	-0.562659
H	-5.027876	1.079152	-1.616641
H	-3.366061	1.047484	-2.253401
H	3.663242	-3.402130	0.452711

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	1.736909
S2	C25	1.809971
S2	O9	1.453645
S2	C29	1.780059
S2	O8	1.455714
O3	C13	1.414827
O3	C10	1.407904
O4	C14	1.405759
O4	C23	1.404704
O5	C19	1.212263
O6	C20	1.295226
O6	H52	1.012050
O7	C21	1.232755
C10	C11	1.528813
C10	C14	1.520302
C10	H30	1.094028
C11	H31	1.090677
C11	H32	1.090814
C11	C12	1.532825
C12	H34	1.089599
C12	H33	1.089653
C12	C13	1.539593
C13	H36	1.096004
C13	H35	1.091941
C14	H38	1.100165
C14	H37	1.098944
C15	C21	1.450855
C15	C20	1.387984
C15	C19	1.467609
C16	C17	1.519837
C16	H40	1.090373
C16	H39	1.093062
C16	C18	1.518900
C17	H42	1.096841
C17	C19	1.513213
C17	H41	1.090175
C18	H43	1.096770
C18	C20	1.492403
C18	H44	1.091363
C21	C24	1.494257
C22	C26	1.392253
C22	C25	1.404512
C22	C23	1.516452
C23	H46	1.086040
C23	H45	1.093416
C24	C26	1.389164
C24	C27	1.379765
C25	C28	1.384479
C27	H47	1.081628
C27	C28	1.382994
C28	H48	1.080141
C29	H51	1.087573
C29	H50	1.089904
C29	H49	1.085166

Total SCF energy

	Value	Units
Total Energy	-2161.07188933	Eh
Nuclear Repulsion	3446.19895636	Eh
Electronic Energy	-5607.27084569	Eh
One Electron Energy	-9822.07130705	Eh
Two Electron Energy	4214.80046135	Eh
Potential Energy	-4315.19636550	Eh
Kinetic Energy	2154.12447616	Eh
Virial Ratio	2.00322517
Dispersion correction	-0.033883232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.10334	-8.33945	3.76389
y	29.66465	-28.11513	1.54952
z	-7.24084	7.23903	-0.00181
μ [Debye]			10.34605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.07188933	Eh
Final Single Point Energy	-2161.10577257
Nuclear Repulsion	3446.19895636	Eh
Dispersion correction	-0.033883232	Eh

Report data

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