tefuryltrione_CONF148_octanol

Title:	tefuryltrione_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376555
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_CONF148_octanol
Cl	0.895205	-0.273205	1.885402
S	-3.930138	-0.958456	-0.672762
O	-1.962128	4.131023	-0.266219
O	-1.464793	1.629421	0.941120
O	1.692624	0.165477	-1.434679
O	4.575779	-2.957189	0.513732
O	2.146615	-3.516445	0.280135
O	-4.416561	-1.885784	-1.690072
O	-4.625018	-0.939991	0.612054
C	-1.289404	3.998308	0.981182
C	0.213041	3.966184	0.660116
C	0.255143	3.607496	-0.821818
C	-1.025999	4.247656	-1.325146
C	-1.805656	2.767376	1.693242
C	2.994078	-1.401061	-0.274136
C	4.915874	0.623646	0.200802
C	3.866553	0.918669	-0.854186
C	5.415911	-0.803316	0.051077
C	2.748519	-0.093085	-0.883181
C	4.281674	-1.764123	0.096205
C	1.927010	-2.347846	-0.049267
C	-1.443259	-0.668664	0.588162
C	-1.968461	0.431162	1.472939
C	0.491482	-1.945646	-0.173526
C	-2.189787	-1.311268	-0.405315
C	-0.095950	-1.012862	0.672830
C	-0.293450	-2.585903	-1.116918
C	-1.631889	-2.264064	-1.243213
C	-3.926975	0.673422	-1.379091
H	-1.528272	4.857651	1.619547
H	0.646987	4.954837	0.821079
H	0.762994	3.265551	1.288683
H	0.237598	2.527598	-0.967340
H	1.136421	3.998535	-1.330302
H	-0.858610	5.303307	-1.575502
H	-1.436806	3.757962	-2.210800
H	-1.367921	2.723003	2.700054
H	-2.895257	2.840464	1.821480
H	5.749048	1.320290	0.111814
H	4.492581	0.758645	1.199146
H	4.325966	0.918537	-1.849215
H	3.424945	1.907854	-0.719239
H	6.137072	-1.068399	0.826066
H	5.927973	-0.929088	-0.910547
H	-1.629723	0.270604	2.503819
H	-3.058043	0.445288	1.516190
H	0.144987	-3.324407	-1.774876
H	-2.225274	-2.755061	-2.000941
H	-4.965625	0.949402	-1.565230
H	-3.377726	0.650120	-2.318815
H	-3.470524	1.394133	-0.703966
H	3.740834	-3.509217	0.487904

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	1.731996
S2	C29	1.778183
S2	C25	1.795780
S2	O8	1.459953
S2	O9	1.460805
O3	C13	1.418192
O3	C10	1.423440
O4	C14	1.405993
O4	C23	1.404399
O5	C19	1.218983
O6	C20	1.297780
O6	H52	1.001267
O7	C21	1.233838
C10	H30	1.096831
C10	C14	1.512858
C10	C11	1.536703
C11	H32	1.090152
C11	H31	1.091629
C11	C12	1.525306
C12	H34	1.090008
C12	H33	1.089800
C12	C13	1.518048
C13	H36	1.092220
C13	H35	1.097769
C14	H38	1.099553
C14	H37	1.098750
C15	C20	1.388117
C15	C19	1.463570
C15	C21	1.444161
C16	H39	1.089684
C16	H40	1.092745
C16	C17	1.516942
C16	C18	1.519433
C17	H42	1.091657
C17	H41	1.095967
C17	C19	1.508140
C18	C20	1.487172
C18	H44	1.096698
C18	H43	1.091307
C21	C24	1.495977
C22	C25	1.399014
C22	C26	1.393156
C22	C23	1.506083
C23	H45	1.096921
C23	H46	1.090532
C24	C26	1.389777
C24	C27	1.384209
C25	C28	1.386053
C27	H47	1.081908
C27	C28	1.382371
C28	H48	1.080433
C29	H51	1.087918
C29	H49	1.090691
C29	H50	1.088714

Solvation input


CPCM Dielectric	-0.04743490Eh
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	-2161.10794802	Eh
Nuclear Repulsion	3433.04697538	Eh
Electronic Energy	-5594.15492340	Eh
One Electron Energy	-9796.88290300	Eh
Two Electron Energy	4202.72797960	Eh
Potential Energy	-4315.17336852	Eh
Kinetic Energy	2154.06542050	Eh
Virial Ratio	2.00326941
Dispersion correction	-0.032829394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.69109	-4.44013	4.25096
y	29.77932	-27.66944	2.10988
z	-5.37857	5.50595	0.12738
μ [Debye]			12.06711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10794802	Eh
Final Single Point Energy	-2161.14077742
CPCM Dielectric	-0.0474349	Eh
Nuclear Repulsion	3433.04697538	Eh
Dispersion correction	-0.032829394	Eh

Report data

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