tefuryltrione_CONF529_octanol

Title:	tefuryltrione_CONF529_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376481
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_CONF529_octanol
Cl	1.167790	0.888002	-0.301222
S	-3.850781	-1.395276	-0.387325
O	-2.431137	5.500033	0.269417
O	-1.813328	1.956996	0.072599
O	1.714934	-2.087380	-1.813886
O	4.664562	-1.799050	1.825807
O	2.226023	-1.631718	2.237092
O	-4.054820	-1.023368	-1.785628
O	-4.373882	-2.683949	0.059170
C	-2.047864	4.219074	0.758567
C	-0.683733	4.407616	1.424894
C	-0.127222	5.625803	0.695967
C	-1.387752	6.443007	0.476037
C	-2.017684	3.260846	-0.421950
C	3.097242	-1.836748	0.068691
C	5.288355	-1.493406	-1.729935
C	4.039853	-2.164516	-2.270778
C	5.586687	-1.994650	-0.328144
C	2.844011	-2.015743	-1.363267
C	4.399704	-1.868691	0.558806
C	2.024087	-1.668954	1.018441
C	-1.269871	-0.291802	-0.332701
C	-1.748399	0.995288	-0.951031
C	0.593742	-1.564689	0.591914
C	-2.095207	-1.378934	-0.020068
C	0.073636	-0.415823	0.011423
C	-0.257266	-2.612834	0.892145
C	-1.601905	-2.524861	0.583375
C	-4.543072	-0.148126	0.669790
H	-2.799385	3.869577	1.476288
H	-0.807110	4.623486	2.488513
H	-0.049091	3.524896	1.340813
H	0.324754	5.339699	-0.256722
H	0.623857	6.166387	1.272198
H	-1.605690	7.063128	1.354977
H	-1.331699	7.104923	-0.391182
H	-2.965194	3.324243	-0.975353
H	-1.214931	3.540780	-1.120042
H	6.137919	-1.696024	-2.382390
H	5.152814	-0.408829	-1.710951
H	4.218188	-3.240171	-2.390794
H	3.771926	-1.781930	-3.256891
H	6.426037	-1.464099	0.125013
H	5.865524	-3.055521	-0.354519
H	-2.713878	0.879875	-1.447814
H	-1.045302	1.298448	-1.737024
H	0.128478	-3.509357	1.359179
H	-2.254225	-3.351804	0.823419
H	-5.618547	-0.136917	0.487493
H	-4.125800	0.832316	0.454095
H	-4.349345	-0.414170	1.707247
H	3.791626	-1.738711	2.321037

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	1.730572
S2	O9	1.460709
S2	C25	1.793651
S2	O8	1.461232
S2	C29	1.775427
O3	C13	1.421458
O3	C10	1.423735
O4	C14	1.409385
O4	C23	1.406029
O5	C19	1.217787
O6	H52	1.005441
O6	C20	1.296260
O7	C21	1.235830
C10	H30	1.096383
C10	C11	1.529834
C10	C14	1.520767
C11	H31	1.092294
C11	C12	1.524801
C11	H32	1.090429
C12	H34	1.090134
C12	H33	1.092591
C12	C13	1.518265
C13	H35	1.097535
C13	H36	1.092403
C14	H37	1.099113
C14	H38	1.100049
C15	C20	1.391991
C15	C19	1.465151
C15	C21	1.442859
C16	H39	1.090188
C16	H40	1.093178
C16	C18	1.518310
C16	C17	1.517121
C17	H41	1.096923
C17	C19	1.508558
C17	H42	1.091135
C18	C20	1.487103
C18	H44	1.097221
C18	H43	1.091487
C21	C24	1.496223
C22	C25	1.400277
C22	C23	1.505962
C22	C26	1.392413
C23	H46	1.097286
C23	H45	1.091908
C24	C27	1.383098
C24	C26	1.388299
C25	C28	1.385871
C27	H47	1.081976
C27	C28	1.382437
C28	H48	1.080267
C29	H50	1.087155
C29	H49	1.090873
C29	H51	1.088406

Solvation input


CPCM Dielectric	-0.04882743Eh
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	-2161.10870473	Eh
Nuclear Repulsion	3300.57669226	Eh
Electronic Energy	-5461.68539699	Eh
One Electron Energy	-9531.55804785	Eh
Two Electron Energy	4069.87265086	Eh
Potential Energy	-4315.14720676	Eh
Kinetic Energy	2154.03850202	Eh
Virial Ratio	2.00328230
Dispersion correction	-0.029450695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59099	-0.75498	3.83601
y	22.96832	-22.01638	0.95194
z	-0.05533	0.91856	0.86323
μ [Debye]			10.28291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2161.10870473	Eh
Final Single Point Energy	-2161.13815543
CPCM Dielectric	-0.04882743	Eh
Nuclear Repulsion	3300.57669226	Eh
Dispersion correction	-0.029450695	Eh

Report data

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