tefuryltrione_CONF238_octanol

Title:	tefuryltrione_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376538
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_CONF238_octanol
Cl	2.164936	0.559122	-0.150856
S	-3.337571	-0.213490	-0.144474
O	-3.337050	3.920598	1.215310
O	-1.272345	2.353646	0.093942
O	1.861672	-2.348644	-1.870920
O	4.835678	-2.944100	1.703120
O	2.466770	-2.363052	2.191043
O	-3.476558	0.757050	-1.225502
O	-4.114257	-1.447415	-0.251048
C	-2.235119	4.503533	0.539597
C	-2.764966	5.788369	-0.130296
C	-4.264004	5.783752	0.191961
C	-4.519639	4.329309	0.552802
C	-1.660043	3.568393	-0.504896
C	3.279352	-2.493402	-0.005273
C	5.266057	-3.377200	-1.887947
C	4.187769	-2.418366	-2.365376
C	5.704481	-3.025409	-0.477911
C	2.999026	-2.418588	-1.442990
C	4.553050	-2.821823	0.442145
C	2.267873	-2.204004	0.982647
C	-0.520043	0.123314	-0.210546
C	-0.669967	1.486165	-0.832909
C	0.918767	-1.676371	0.604909
C	-1.617586	-0.701780	0.081155
C	0.737389	-0.396362	0.090248
C	-0.189387	-2.452906	0.883406
C	-1.457259	-1.968793	0.619078
C	-3.755235	0.547805	1.401828
H	-1.471626	4.716150	1.293713
H	-2.264845	6.678178	0.249664
H	-2.595413	5.762581	-1.209087
H	-4.878776	6.121685	-0.641826
H	-4.479295	6.427066	1.046755
H	-5.362518	4.184809	1.230485
H	-4.704433	3.723235	-0.343992
H	-2.394094	3.386822	-1.302779
H	-0.798994	4.065330	-0.974618
H	4.887535	-4.401755	-1.912713
H	6.124922	-3.340337	-2.557636
H	3.856614	-2.655808	-3.376492
H	4.583725	-1.395674	-2.384259
H	6.271628	-2.086463	-0.481942
H	6.367776	-3.784822	-0.059918
H	-1.263852	1.397068	-1.746386
H	0.303444	1.873443	-1.142956
H	-0.069196	-3.444810	1.298528
H	-2.311098	-2.593008	0.839832
H	-3.115806	1.405438	1.581728
H	-3.644249	-0.185277	2.198683
H	-4.797280	0.863700	1.334330
H	3.998026	-2.765789	2.225581

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	1.734639
S2	O8	1.459413
S2	O9	1.461906
S2	C25	1.802133
S2	C29	1.773433
O3	C10	1.417975
O3	C13	1.415796
O4	C14	1.408732
O4	C23	1.405146
O5	C19	1.217206
O6	H52	1.003205
O6	C20	1.298032
O7	C21	1.234940
C10	C14	1.515310
C10	H30	1.093992
C10	C11	1.542821
C11	H31	1.089151
C11	H32	1.092338
C11	C12	1.533292
C12	H33	1.089653
C12	H34	1.091273
C12	C13	1.520184
C13	H35	1.091137
C13	H36	1.098050
C14	H38	1.099541
C14	H37	1.099280
C15	C19	1.466700
C15	C20	1.389370
C15	C21	1.443200
C16	C18	1.517951
C16	H39	1.092522
C16	H40	1.089721
C16	C17	1.519870
C17	C19	1.504628
C17	H42	1.096830
C17	H41	1.090137
C18	H44	1.091507
C18	C20	1.487865
C18	H43	1.096946
C21	C24	1.497054
C22	C26	1.393440
C22	C23	1.505714
C22	C25	1.403734
C23	H46	1.092539
C23	H45	1.093196
C24	C26	1.391473
C24	C27	1.381511
C25	C28	1.385781
C27	H47	1.081964
C27	C28	1.382655
C28	H48	1.080471
C29	H49	1.084789
C29	H51	1.090964
C29	H50	1.088442

Solvation input


CPCM Dielectric	-0.04667109Eh
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	-2161.10704947	Eh
Nuclear Repulsion	3307.03147440	Eh
Electronic Energy	-5468.13852387	Eh
One Electron Energy	-9545.61114770	Eh
Two Electron Energy	4077.47262383	Eh
Potential Energy	-4315.16877441	Eh
Kinetic Energy	2154.06172493	Eh
Virial Ratio	2.00327072
Dispersion correction	-0.030576995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.60728	12.69566	3.08838
y	21.41714	-20.66776	0.74937
z	-4.17398	4.28159	0.10761
μ [Debye]			8.08245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10704947	Eh
Final Single Point Energy	-2161.13762647
CPCM Dielectric	-0.04667109	Eh
Nuclear Repulsion	3307.0314744	Eh
Dispersion correction	-0.030576995	Eh

Report data

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