tembotrione_CONF48_octanol

Title:	tembotrione_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376263
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_CONF48_octanol
Cl	1.037409	-0.754439	1.726211
S	-3.204753	1.686265	-0.913009
F	-2.174764	-4.108900	0.080364
F	-4.249878	-4.300790	0.640895
F	-2.854409	-3.357394	1.978994
O	5.274543	1.564410	1.451134
O	2.190523	-0.258619	-1.604831
O	2.872077	2.080018	1.699482
O	-2.374740	-1.371414	-0.168433
O	-4.108104	1.099028	0.071277
O	-3.392288	3.099921	-1.232266
C	3.671720	0.856689	-0.131089
C	5.873445	0.314372	-1.881248
C	6.100154	0.304185	-0.376513
C	4.487556	-0.152527	-2.210150
C	4.971584	0.953675	0.345426
C	3.469389	0.114162	-1.384976
C	2.636907	1.464606	0.646754
C	1.199508	1.437417	0.228063
C	-1.030260	0.462604	0.429195
C	-1.489954	1.495083	-0.402698
C	0.331249	0.473368	0.725217
C	0.708074	2.437823	-0.585669
C	-0.638628	2.470397	-0.898538
C	-1.929152	-0.626812	0.950270
C	-3.307311	0.779359	-2.437537
C	-3.513944	-2.154624	0.029680
C	-3.190604	-3.483705	0.686100
H	6.613625	-0.330819	-2.354613
H	6.053022	1.322428	-2.274159
H	7.040153	0.784895	-0.103471
H	6.153150	-0.730899	-0.015763
H	4.315658	-0.694203	-3.133787
H	1.372154	3.196206	-0.979099
H	-1.010463	3.263708	-1.531376
H	-1.381079	-1.257840	1.647994
H	-2.766331	-0.197006	1.503523
H	-4.333498	0.867687	-2.797076
H	-3.056081	-0.264340	-2.275020
H	-2.625644	1.222134	-3.161543
H	-4.281559	-1.647014	0.624802
H	-3.939902	-2.361992	-0.954829
H	4.415144	1.918691	1.840002
H	2.119744	-0.697435	-2.461921

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	1.734405
S2	C21	1.799306
S2	O10	1.459352
S2	C26	1.776846
S2	O11	1.461341
F3	C28	1.337803
F4	C28	1.338556
F5	C28	1.341848
O6	C16	1.298989
O6	H43	1.007621
O7	C17	1.350111
O7	H44	0.965491
O8	C18	1.241883
O9	C27	1.396586
O9	C25	1.415796
C12	C16	1.387847
C12	C18	1.430189
C12	C17	1.471230
C13	C15	1.498953
C13	H29	1.090052
C13	C14	1.521752
C13	H30	1.096724
C14	H31	1.090519
C14	H32	1.097428
C14	C16	1.488860
C15	H33	1.084466
C15	C17	1.337423
C18	C19	1.497383
C19	C22	1.389398
C19	C23	1.380029
C20	C22	1.393360
C20	C21	1.403345
C20	C25	1.505441
C21	C24	1.386308
C23	H34	1.082097
C23	C24	1.382951
C24	H35	1.080781
C25	H37	1.091646
C25	H36	1.088760
C26	H40	1.088533
C26	H38	1.090931
C26	H39	1.085742
C27	H41	1.095934
C27	H42	1.092566
C27	C28	1.517199

Solvation input


CPCM Dielectric	-0.04315341Eh
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	-2266.90549738	Eh
Nuclear Repulsion	3206.66503980	Eh
Electronic Energy	-5473.57053718	Eh
One Electron Energy	-9500.38869581	Eh
Two Electron Energy	4026.81815863	Eh
Potential Energy	-4526.81161875	Eh
Kinetic Energy	2259.90612137	Eh
Virial Ratio	2.00309720
Dispersion correction	-0.025955361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.07594	-19.15149	1.92445
y	16.24397	-17.16211	-0.91814
z	-20.07207	17.01745	-3.05462
μ [Debye]			9.46874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.90549738	Eh
Final Single Point Energy	-2266.93145274
CPCM Dielectric	-0.04315341	Eh
Nuclear Repulsion	3206.6650398	Eh
Dispersion correction	-0.025955361	Eh

Report data

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