tembotrione_CONF41_octanol

Title:	tembotrione_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376266
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16ClF3O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tembotrione_CONF41_octanol
Cl	0.708987	-0.678767	1.363497
S	-3.560234	2.131519	-0.714808
F	-0.662151	-3.948201	-0.194205
F	-2.414150	-4.864610	0.666019
F	-1.293250	-3.402194	1.784875
O	5.068403	1.615924	1.051278
O	1.686486	-0.028354	-1.753764
O	2.802302	2.605577	1.175267
O	-1.921444	-1.449386	-0.231332
O	-4.400642	1.755118	0.419694
O	-3.702316	3.485516	-1.242642
C	3.234758	0.709232	-0.126663
C	4.798783	-1.644573	-0.470355
C	5.511069	-0.316556	-0.251240
C	3.543444	-1.436738	-1.263315
C	4.566107	0.717190	0.256904
C	2.820186	-0.326904	-1.084230
C	2.369345	1.696082	0.447211
C	0.895941	1.720750	0.187281
C	-1.340927	0.750968	0.339422
C	-1.825687	1.898119	-0.300613
C	0.034618	0.697049	0.563505
C	0.366413	2.854362	-0.405423
C	-0.988566	2.942211	-0.661569
C	-2.185279	-0.433825	0.723902
C	-3.834188	0.994280	-2.051890
C	-2.630724	-2.639094	-0.031942
C	-1.740096	-3.710266	0.562149
H	4.582997	-2.109332	0.499373
H	5.469408	-2.327303	-0.992059
H	5.914699	0.051068	-1.202793
H	6.352656	-0.414820	0.435333
H	3.228974	-2.190714	-1.976223
H	1.017166	3.669618	-0.692748
H	-1.378118	3.825164	-1.147007
H	-1.927366	-0.747921	1.740202
H	-3.247122	-0.191000	0.739692
H	-3.655893	-0.029593	-1.730153
H	-3.170346	1.247755	-2.876551
H	-4.873167	1.106645	-2.364033
H	-3.505659	-2.511015	0.614418
H	-2.991717	-2.998575	-0.999168
H	4.325348	2.253838	1.282441
H	1.417217	-0.779775	-2.296652

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	C22	1.728476
S2	C21	1.798523
S2	O10	1.461184
S2	O11	1.460173
S2	C26	1.776556
F3	C28	1.338152
F4	C28	1.340764
F5	C28	1.337774
O6	C16	1.300405
O6	H43	1.006231
O7	C17	1.350068
O7	H44	0.965332
O8	C18	1.242859
O9	C27	1.399371
O9	C25	1.418959
C12	C16	1.385524
C12	C18	1.432531
C12	C17	1.470504
C13	C14	1.522824
C13	H29	1.096785
C13	C15	1.499285
C13	H30	1.089969
C14	H32	1.090554
C14	C16	1.489897
C14	H31	1.097050
C15	H33	1.084255
C15	C17	1.336752
C18	C19	1.496359
C19	C22	1.389743
C19	C23	1.384476
C20	C22	1.394720
C20	C21	1.400212
C20	C25	1.504822
C21	C24	1.386070
C23	H34	1.081978
C23	C24	1.381773
C24	H35	1.080281
C25	H36	1.094551
C25	H37	1.089369
C26	H38	1.087943
C26	H40	1.090659
C26	H39	1.088578
C27	H41	1.095307
C27	H42	1.093192
C27	C28	1.514454

Solvation input


CPCM Dielectric	-0.04462697Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2266.90602286	Eh
Nuclear Repulsion	3268.88265193	Eh
Electronic Energy	-5535.78867479	Eh
One Electron Energy	-9624.58326972	Eh
Two Electron Energy	4088.79459494	Eh
Potential Energy	-4526.80744928	Eh
Kinetic Energy	2259.90142642	Eh
Virial Ratio	2.00309951
Dispersion correction	-0.026269046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.49798	-9.75088	0.74710
y	10.48268	-12.62849	-2.14580
z	-14.32348	12.04341	-2.28007
μ [Debye]			8.18180

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90602286	Eh
Final Single Point Energy	-2266.9322919
CPCM Dielectric	-0.04462697	Eh
Nuclear Repulsion	3268.88265193	Eh
Dispersion correction	-0.026269046	Eh

Report data

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