tefuryltrione_CONF82_octanol

Title:	tefuryltrione_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376440
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_CONF82_octanol
Cl	1.279084	-0.405748	-2.103929
S	-3.673088	-0.496358	0.427154
O	-1.861075	3.781264	1.152636
O	-1.760591	1.869148	-0.919493
O	1.906175	-0.106789	1.300814
O	4.561574	-3.511191	-0.522416
O	2.080006	-3.722223	-0.628900
O	-4.246547	0.175261	-0.733418
O	-4.385586	-1.661664	0.948904
C	-0.846150	3.802750	0.152358
C	-1.306177	4.807231	-0.907542
C	-2.276251	5.690732	-0.134038
C	-2.903460	4.684491	0.813980
C	-0.577974	2.407561	-0.368487
C	3.124873	-1.800525	0.223100
C	5.393941	-0.079726	0.275002
C	4.243844	0.265845	1.201376
C	5.636930	-1.578808	0.280880
C	2.987021	-0.517479	0.915741
C	4.387974	-2.328235	-0.018977
C	1.975914	-2.573430	-0.190245
C	-1.139747	-0.464389	-0.851769
C	-1.554881	0.720572	-1.699320
C	0.590875	-2.015635	-0.096119
C	-1.984283	-1.035213	0.111859
C	0.143109	-1.001697	-0.935015
C	-0.284420	-2.573560	0.815246
C	-1.573099	-2.085141	0.918747
C	-3.499186	0.669813	1.750261
H	0.088621	4.148077	0.612166
H	-0.465089	5.355718	-1.330881
H	-1.822475	4.306769	-1.729063
H	-3.013323	6.182190	-0.769183
H	-1.741408	6.464045	0.422606
H	-3.290822	5.134497	1.730567
H	-3.730993	4.154800	0.325965
H	0.218201	2.474231	-1.122736
H	-0.196330	1.773703	0.442662
H	5.168950	0.251866	-0.742099
H	6.298879	0.442592	0.586152
H	3.998886	1.328074	1.162350
H	4.524258	0.050790	2.239007
H	5.991504	-1.904203	1.266531
H	6.405290	-1.870585	-0.437008
H	-2.485625	0.506043	-2.217696
H	-0.805999	0.908658	-2.471293
H	0.039502	-3.377687	1.462609
H	-2.242959	-2.529942	1.640940
H	-4.505022	0.986750	2.031247
H	-2.919823	1.529477	1.424222
H	-3.016885	0.188220	2.599085
H	3.659109	-3.922731	-0.667330

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	1.735498
S2	C29	1.772233
S2	O9	1.462127
S2	O8	1.458374
S2	C25	1.800510
O3	C10	1.425163
O3	C13	1.420237
O4	C14	1.411410
O4	C23	1.403451
O5	C19	1.218678
O6	C20	1.297294
O6	H52	1.002401
O7	C21	1.234090
C10	C11	1.531011
C10	C14	1.513192
C10	H30	1.097484
C11	H31	1.089717
C11	C12	1.523130
C11	H32	1.091752
C12	H33	1.090053
C12	C13	1.518107
C12	H34	1.092668
C13	H35	1.092102
C13	H36	1.097061
C14	H38	1.097903
C14	H37	1.098741
C15	C20	1.390145
C15	C21	1.445110
C15	C19	1.464569
C16	H39	1.093192
C16	H40	1.090203
C16	C17	1.516678
C16	C18	1.518659
C17	H41	1.090806
C17	H42	1.096156
C17	C19	1.508240
C18	C20	1.487093
C18	H43	1.096865
C18	H44	1.091272
C21	C24	1.496104
C22	C23	1.514864
C22	C25	1.402733
C22	C26	1.393323
C23	H46	1.091853
C23	H45	1.086748
C24	C26	1.390076
C24	C27	1.381307
C25	C28	1.386539
C27	H47	1.081954
C27	C28	1.382013
C28	H48	1.080797
C29	H50	1.086731
C29	H51	1.088599
C29	H49	1.091379

Solvation input


CPCM Dielectric	-0.04687506Eh
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	-2161.10666524	Eh
Nuclear Repulsion	3389.38483322	Eh
Electronic Energy	-5550.49149846	Eh
One Electron Energy	-9709.85521317	Eh
Two Electron Energy	4159.36371471	Eh
Potential Energy	-4315.16836429	Eh
Kinetic Energy	2154.06169904	Eh
Virial Ratio	2.00327055
Dispersion correction	-0.032209738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.06089	0.54969	4.61059
y	30.54139	-29.04782	1.49357
z	9.69188	-8.91935	0.77253
μ [Debye]			12.47427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10666524	Eh
Final Single Point Energy	-2161.13887498
CPCM Dielectric	-0.04687506	Eh
Nuclear Repulsion	3389.38483322	Eh
Dispersion correction	-0.032209738	Eh

Report data

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