tefuryltrione_CONF160_octanol

Title:	tefuryltrione_CONF160_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376551
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_CONF160_octanol
Cl	1.298950	0.540400	-1.690997
S	-3.766532	-0.860459	0.136927
O	-2.505223	3.446197	0.895532
O	-2.416849	1.817876	-1.575765
O	1.522901	-2.839188	-1.054571
O	4.984658	-0.590474	1.182511
O	2.635168	0.065470	1.627236
O	-4.176070	-1.044717	-1.252649
O	-4.162197	-1.884595	1.102217
C	-1.304395	3.113045	0.202996
C	-0.330979	4.271931	0.440439
C	-0.899468	4.944803	1.683764
C	-2.387954	4.735822	1.475853
C	-1.573596	2.915129	-1.277547
C	3.172398	-1.616947	0.084101
C	5.035521	-3.558775	-0.915690
C	3.759221	-3.317025	-1.703180
C	5.577889	-2.250608	-0.369113
C	2.707375	-2.609182	-0.888862
C	4.532637	-1.459290	0.332800
C	2.254024	-0.753966	0.784996
C	-1.179868	-0.116546	-0.754475
C	-1.769679	0.623136	-1.938558
C	0.776078	-0.798527	0.545428
C	-1.971395	-0.732448	0.230443
C	0.197429	-0.176497	-0.554679
C	-0.039069	-1.358981	1.508302
C	-1.412359	-1.340809	1.342646
C	-4.396205	0.684305	0.733312
H	-0.907974	2.191390	0.643529
H	0.693844	3.922223	0.561900
H	-0.344051	4.966884	-0.404992
H	-0.629360	5.997558	1.766626
H	-0.562305	4.436302	2.589986
H	-2.966877	4.758058	2.401509
H	-2.797658	5.505250	0.808213
H	-2.069569	3.810560	-1.665863
H	-0.618866	2.827442	-1.809731
H	4.840045	-4.250129	-0.092322
H	5.786132	-4.028143	-1.551943
H	3.340703	-4.248450	-2.085807
H	3.974135	-2.682190	-2.571901
H	5.954848	-1.624300	-1.187249
H	6.418213	-2.411482	0.308725
H	-2.509929	-0.003148	-2.428913
H	-0.993073	0.816333	-2.680947
H	0.391136	-1.832016	2.381115
H	-2.033941	-1.807998	2.092651
H	-4.141351	1.484859	0.047972
H	-3.996047	0.880367	1.725839
H	-5.480237	0.572804	0.792018
H	4.196456	-0.108712	1.579238

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	1.737386
S2	C25	1.802123
S2	O8	1.460340
S2	O9	1.461913
S2	C29	1.771570
O3	C13	1.419034
O3	C10	1.425687
O4	C14	1.415618
O4	C23	1.406361
O5	C19	1.217925
O6	H52	1.005360
O6	C20	1.296601
O7	C21	1.235360
C10	H30	1.095749
C10	C14	1.517777
C10	C11	1.531971
C11	H31	1.089638
C11	H32	1.094479
C11	C12	1.523743
C12	H34	1.092470
C12	C13	1.517396
C12	H33	1.090008
C13	H36	1.098007
C13	H35	1.092010
C14	H37	1.094795
C14	H38	1.096548
C15	C20	1.391746
C15	C21	1.442013
C15	C19	1.465412
C16	H39	1.092756
C16	C18	1.517963
C16	H40	1.090202
C16	C17	1.519054
C17	H42	1.097215
C17	H41	1.090465
C17	C19	1.506830
C18	H44	1.091554
C18	H43	1.097136
C18	C20	1.487084
C21	C24	1.497899
C22	C25	1.405672
C22	C23	1.515605
C22	C26	1.393004
C23	H46	1.091597
C23	H45	1.086577
C24	C26	1.389961
C24	C27	1.380471
C25	C28	1.385503
C27	H47	1.081962
C27	C28	1.383365
C28	H48	1.080341
C29	H49	1.084218
C29	H50	1.087969
C29	H51	1.091331

Solvation input


CPCM Dielectric	-0.04775819Eh
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	-2161.10457838	Eh
Nuclear Repulsion	3393.60758288	Eh
Electronic Energy	-5554.71216126	Eh
One Electron Energy	-9718.03511987	Eh
Two Electron Energy	4163.32295862	Eh
Potential Energy	-4315.15459890	Eh
Kinetic Energy	2154.05002052	Eh
Virial Ratio	2.00327502
Dispersion correction	-0.032332463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.77688	0.76601	4.54289
y	16.86774	-15.23468	1.63306
z	4.70643	-4.21220	0.49423
μ [Debye]			12.33465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10457838	Eh
Final Single Point Energy	-2161.13691084
CPCM Dielectric	-0.04775819	Eh
Nuclear Repulsion	3393.60758288	Eh
Dispersion correction	-0.032332463	Eh

Report data

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