tefuryltrione_CONF183_octanol

Title:	tefuryltrione_CONF183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376547
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_CONF183_octanol
Cl	0.844665	-0.294083	1.957218
S	-3.907526	-0.948842	-0.749176
O	-2.025934	4.121769	-0.244828
O	-1.508700	1.627849	0.968878
O	1.729543	0.252250	-1.275999
O	4.570139	-2.973840	0.584418
O	2.136722	-3.483101	0.370763
O	-4.364418	-1.877366	-1.778608
O	-4.632359	-0.939016	0.519038
C	-1.391094	4.000966	1.023427
C	0.121204	4.010115	0.751578
C	0.221441	3.652570	-0.727893
C	-1.059475	4.258121	-1.274273
C	-1.897507	2.754183	1.715284
C	3.019365	-1.385206	-0.199897
C	5.253802	0.309350	-0.845569
C	3.900006	0.953457	-0.591257
C	5.473170	-0.860357	0.096901
C	2.782707	-0.042631	-0.740303
C	4.304223	-1.779504	0.149971
C	1.938002	-2.317147	0.017144
C	-1.457004	-0.664453	0.583801
C	-2.013217	0.417227	1.472450
C	0.507342	-1.911348	-0.151690
C	-2.170332	-1.289491	-0.444770
C	-0.111287	-1.005183	0.700202
C	-0.243011	-2.528615	-1.137397
C	-1.580582	-2.214664	-1.291884
C	-3.897657	0.686543	-1.448214
H	-1.673511	4.851064	1.656417
H	0.522572	5.010150	0.926430
H	0.668773	3.324078	1.398073
H	0.237172	2.572543	-0.872581
H	1.108843	4.066164	-1.207299
H	-0.912054	5.316847	-1.524656
H	-1.429513	3.754043	-2.169909
H	-1.487445	2.715801	2.733998
H	-2.991806	2.800583	1.812833
H	5.310151	-0.035003	-1.880989
H	6.050340	1.041027	-0.711691
H	3.722166	1.795954	-1.260175
H	3.858654	1.337042	0.435461
H	5.630120	-0.496185	1.119761
H	6.365826	-1.430062	-0.167267
H	-1.697561	0.245943	2.508827
H	-3.103589	0.420814	1.488832
H	0.220472	-3.245534	-1.802098
H	-2.148307	-2.690117	-2.078619
H	-4.933382	0.962346	-1.650713
H	-3.332113	0.669372	-2.378453
H	-3.452926	1.403249	-0.760750
H	3.714314	-3.494555	0.604428

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	1.731934
S2	C29	1.778549
S2	C25	1.796259
S2	O8	1.459670
S2	O9	1.460769
O3	C13	1.418588
O3	C10	1.423406
O4	C14	1.406030
O4	C23	1.404894
O5	C19	1.217817
O6	C20	1.298420
O6	H52	1.001988
O7	C21	1.234498
C10	C11	1.536565
C10	H30	1.096860
C10	C14	1.513138
C11	C12	1.525359
C11	H31	1.091668
C11	H32	1.090153
C12	H33	1.089789
C12	H34	1.090125
C12	C13	1.518542
C13	H36	1.092331
C13	H35	1.097873
C14	H38	1.099618
C14	H37	1.098819
C15	C19	1.466476
C15	C20	1.388790
C15	C21	1.443941
C16	H39	1.092634
C16	H40	1.089838
C16	C17	1.520629
C16	C18	1.518086
C17	C19	1.504248
C17	H42	1.096812
C17	H41	1.090358
C18	C20	1.487980
C18	H44	1.091413
C18	H43	1.097040
C21	C24	1.496652
C22	C25	1.399095
C22	C26	1.393054
C22	C23	1.506354
C23	H45	1.096838
C23	H46	1.090501
C24	C26	1.389085
C24	C27	1.384076
C25	C28	1.386129
C27	C28	1.382580
C27	H47	1.081950
C28	H48	1.080425
C29	H51	1.088145
C29	H49	1.090779
C29	H50	1.088797

Solvation input


CPCM Dielectric	-0.04716003Eh
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	-2161.10797827	Eh
Nuclear Repulsion	3424.40181820	Eh
Electronic Energy	-5585.50979647	Eh
One Electron Energy	-9779.66303965	Eh
Two Electron Energy	4194.15324318	Eh
Potential Energy	-4315.16596821	Eh
Kinetic Energy	2154.05798994	Eh
Virial Ratio	2.00327289
Dispersion correction	-0.032530819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.99046	-4.71584	4.27462
y	29.42628	-27.31893	2.10735
z	-6.15181	6.34998	0.19817
μ [Debye]			12.12429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10797827	Eh
Final Single Point Energy	-2161.14050909
CPCM Dielectric	-0.04716003	Eh
Nuclear Repulsion	3424.4018182	Eh
Dispersion correction	-0.032530819	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License