tefuryltrione_CONF249_octanol

Title:	tefuryltrione_CONF249_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376531
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_CONF249_octanol
Cl	0.733204	-0.306471	2.034533
S	-3.946176	-1.070619	-0.766536
O	-1.767266	3.921240	-0.524945
O	-1.562771	1.569456	0.928342
O	1.605136	0.370566	-1.120901
O	4.582735	-2.826951	0.594757
O	2.172116	-3.403295	0.434907
O	-4.368265	-2.029941	-1.783309
O	-4.685783	-1.051753	0.493240
C	-1.390601	3.929142	0.849024
C	0.146926	3.956625	0.883616
C	0.527034	4.325349	-0.547016
C	-0.619238	3.712626	-1.330355
C	-2.002666	2.742755	1.564906
C	2.972421	-1.273548	-0.141750
C	5.153252	0.465962	-0.846323
C	3.798663	1.084695	-0.543258
C	5.424604	-0.695687	0.090879
C	2.689032	0.073703	-0.651538
C	4.276467	-1.638071	0.175227
C	1.927321	-2.246399	0.078766
C	-1.528706	-0.717357	0.605643
C	-2.108611	0.385822	1.451644
C	0.482292	-1.903601	-0.098483
C	-2.207956	-1.363366	-0.433269
C	-0.179169	-1.027431	0.751403
C	-0.232422	-2.541671	-1.097157
C	-1.577928	-2.272933	-1.268320
C	-3.969682	0.546391	-1.500499
H	-1.802425	4.834402	1.309852
H	0.516547	4.669808	1.620282
H	0.554776	2.978030	1.144238
H	1.498116	3.931475	-0.847425
H	0.546744	5.409166	-0.681281
H	-0.785452	4.184207	-2.301112
H	-0.442013	2.643585	-1.502877
H	-1.704409	2.764327	2.622930
H	-3.099407	2.810543	1.539576
H	5.179449	0.119008	-1.882228
H	5.940644	1.212416	-0.742604
H	3.582687	1.924535	-1.204146
H	3.787671	1.468090	0.484401
H	5.602987	-0.326980	1.108757
H	6.320357	-1.248798	-0.197502
H	-1.833927	0.239478	2.503260
H	-3.198489	0.405558	1.425688
H	0.263709	-3.238543	-1.759646
H	-2.118627	-2.768229	-2.061893
H	-3.392734	0.524850	-2.423609
H	-3.553572	1.290747	-0.824962
H	-5.009768	0.790441	-1.721938
H	3.738899	-3.368498	0.635334

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	1.731655
S2	C29	1.775944
S2	C25	1.793928
S2	O8	1.460235
S2	O9	1.460962
O3	C10	1.424686
O3	C13	1.417806
O4	C14	1.405472
O4	C23	1.404555
O5	C19	1.217892
O6	C20	1.297398
O6	H52	1.003483
O7	C21	1.234977
C10	C11	1.538162
C10	H30	1.096110
C10	C14	1.514802
C11	H32	1.091748
C11	H31	1.089920
C11	C12	1.525499
C12	H34	1.092280
C12	H33	1.090130
C12	C13	1.517560
C13	H35	1.091964
C13	H36	1.097279
C14	H38	1.099126
C14	H37	1.099471
C15	C19	1.468087
C15	C20	1.390643
C15	C21	1.444749
C16	H40	1.089925
C16	H39	1.092777
C16	C17	1.519734
C16	C18	1.517039
C17	C19	1.505028
C17	H42	1.096903
C17	H41	1.090298
C18	C20	1.487757
C18	H44	1.091544
C18	H43	1.097197
C21	C24	1.495673
C22	C25	1.399302
C22	C26	1.392351
C22	C23	1.506324
C23	H45	1.096706
C23	H46	1.090366
C24	C26	1.388348
C24	C27	1.383943
C25	C28	1.386203
C27	C28	1.382716
C27	H47	1.081974
C28	H48	1.080478
C29	H50	1.087917
C29	H51	1.091043
C29	H49	1.088791

Solvation input


CPCM Dielectric	-0.04782791Eh
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	-2161.10729626	Eh
Nuclear Repulsion	3431.08010380	Eh
Electronic Energy	-5592.18740006	Eh
One Electron Energy	-9793.09842450	Eh
Two Electron Energy	4200.91102444	Eh
Potential Energy	-4315.16729149	Eh
Kinetic Energy	2154.05999523	Eh
Virial Ratio	2.00327164
Dispersion correction	-0.032609139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.70116	-5.52955	4.17161
y	29.81536	-27.63471	2.18064
z	-6.43194	6.64538	0.21344
μ [Debye]			11.97700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10729626	Eh
Final Single Point Energy	-2161.1399054
CPCM Dielectric	-0.04782791	Eh
Nuclear Repulsion	3431.0801038	Eh
Dispersion correction	-0.032609139	Eh

Report data

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