tembotrione_CONF66_gas

Title:	tembotrione_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376298
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_CONF66_gas
Cl	0.865495	-0.016968	-1.987077
S	-3.701156	1.791335	0.528693
F	-2.159460	-4.117053	-1.292424
F	-2.504688	-3.996715	0.832084
F	-0.590822	-3.431016	0.013053
O	5.020324	1.868914	-0.408075
O	1.548717	-1.014668	0.946992
O	2.724738	2.704550	-0.310624
O	-1.819871	-1.411183	-1.459804
O	-4.391340	0.525426	0.333984
O	-3.939041	2.561207	1.737014
C	3.239007	0.524953	0.361460
C	5.255428	-1.300703	1.314765
C	5.572518	-0.360043	0.161419
C	3.800659	-1.657692	1.331898
C	4.573396	0.742681	0.053690
C	2.876478	-0.791955	0.902140
C	2.326313	1.593898	0.072378
C	0.839151	1.483836	0.218958
C	-1.337528	0.806809	-0.652040
C	-1.924758	1.563262	0.369793
C	0.056667	0.809477	-0.708549
C	0.218768	2.197791	1.228521
C	-1.160090	2.246075	1.304143
C	-2.091398	-0.047868	-1.651981
C	-4.082205	2.853801	-0.857171
C	-2.422555	-1.971672	-0.331818
C	-1.912766	-3.389518	-0.204428
H	5.549271	-0.835593	2.263485
H	5.868726	-2.196971	1.217335
H	5.529252	-0.912821	-0.784988
H	6.576166	0.058794	0.239407
H	3.505317	-2.611212	1.754760
H	0.816436	2.734151	1.953166
H	-1.638736	2.816672	2.086783
H	-3.165162	0.139296	-1.621201
H	-1.746793	0.187715	-2.659648
H	-3.530361	3.785627	-0.761172
H	-5.152977	3.051011	-0.816284
H	-3.836408	2.364545	-1.796663
H	-2.178387	-1.435029	0.593961
H	-3.515741	-1.994266	-0.411184
H	4.219941	2.487069	-0.468238
H	1.372792	-1.914281	1.237030

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	1.723905
S2	O10	1.454920
S2	C21	1.798015
S2	O11	1.452354
S2	C26	1.787359
F3	C28	1.331879
F4	C28	1.339185
F5	C28	1.340357
O6	H43	1.013088
O6	C16	1.296677
O7	H44	0.961444
O7	C17	1.347057
O8	C18	1.240557
O9	C25	1.403313
O9	C27	1.396327
C12	C18	1.434999
C12	C16	1.386622
C12	C17	1.469016
C13	H29	1.096695
C13	C15	1.498028
C13	C14	1.521708
C13	H30	1.090378
C14	H31	1.096869
C14	C16	1.491928
C14	H32	1.090328
C15	H33	1.084085
C15	C17	1.337274
C18	C19	1.498416
C19	C22	1.388276
C19	C23	1.383410
C20	C22	1.395342
C20	C21	1.400430
C20	C25	1.516138
C21	C24	1.387069
C23	H34	1.081665
C23	C24	1.381774
C24	H35	1.080374
C25	H37	1.090708
C25	H36	1.090388
C26	H40	1.087397
C26	H39	1.089549
C26	H38	1.087220
C27	H42	1.096296
C27	H41	1.097575
C27	C28	1.512085

Total SCF energy

	Value	Units
Total Energy	-2266.87329271	Eh
Nuclear Repulsion	3278.06253231	Eh
Electronic Energy	-5544.93582502	Eh
One Electron Energy	-9642.46692160	Eh
Two Electron Energy	4097.53109657	Eh
Potential Energy	-4526.85991139	Eh
Kinetic Energy	2259.98661868	Eh
Virial Ratio	2.00304722
Dispersion correction	-0.026759146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.60178	-11.69791	0.90387
y	16.34649	-15.82206	0.52443
z	5.26628	-5.53916	-0.27288
μ [Debye]			2.74522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87329271	Eh
Final Single Point Energy	-2266.90005186
Nuclear Repulsion	3278.06253231	Eh
Dispersion correction	-0.026759146	Eh

Report data

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