tembotrione_CONF84_gas

Title:	tembotrione_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376294
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_CONF84_gas
Cl	1.060034	-1.365396	-1.105594
S	-2.994569	1.388053	1.440439
F	-3.983998	-3.199994	-0.419630
F	-4.164103	-3.900902	-2.452282
F	-4.783939	-1.897702	-1.932798
O	5.260905	1.323991	-1.606661
O	2.483616	-0.254652	1.832775
O	2.814243	1.489331	-1.853677
O	-2.161790	-1.127222	-1.423301
O	-3.322150	0.216777	2.238544
O	-3.072083	2.712047	2.036331
C	3.788212	0.758896	0.145441
C	6.044323	0.865377	1.892108
C	6.267976	0.586387	0.411519
C	4.744680	0.271853	2.346767
C	5.054005	0.916562	-0.392048
C	3.696104	0.244534	1.517949
C	2.670255	1.108712	-0.685959
C	1.273645	1.114507	-0.146435
C	-0.885670	0.032403	0.159232
C	-1.331908	1.205865	0.775260
C	0.422790	0.033519	-0.316290
C	0.799122	2.253393	0.476269
C	-0.504676	2.306000	0.933464
C	-1.748080	-1.179087	-0.068707
C	-4.026234	1.404387	-0.017197
C	-2.461361	-2.340965	-2.029833
C	-3.861431	-2.835644	-1.702223
H	6.066485	1.946896	2.072106
H	6.874279	0.447415	2.461955
H	6.469424	-0.481807	0.264919
H	7.127156	1.130073	0.017180
H	4.667239	-0.118422	3.355174
H	1.452922	3.104955	0.610434
H	-0.875633	3.198979	1.415060
H	-1.161707	-2.084104	0.126371
H	-2.595110	-1.202960	0.614555
H	-3.752196	2.256094	-0.635182
H	-5.052311	1.516433	0.331880
H	-3.927044	0.483505	-0.584589
H	-2.399735	-2.186180	-3.109655
H	-1.742522	-3.128937	-1.767890
H	4.350000	1.471623	-2.017167
H	2.464411	-0.496012	2.763304

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	1.728017
S2	O11	1.453979
S2	O10	1.454706
S2	C21	1.800027
S2	C26	1.785862
F3	C28	1.338962
F4	C28	1.337525
F5	C28	1.335635
O6	H43	1.009979
O6	C16	1.297725
O7	H44	0.961513
O7	C17	1.348491
O8	C18	1.236596
O9	C25	1.417311
O9	C27	1.389531
C12	C17	1.468615
C12	C18	1.436463
C12	C16	1.384191
C13	H29	1.096619
C13	C15	1.499352
C13	H30	1.090066
C13	C14	1.523155
C14	H31	1.096864
C14	H32	1.090545
C14	C16	1.492803
C15	H33	1.084065
C15	C17	1.336861
C18	C19	1.497210
C19	C22	1.386124
C19	C23	1.382025
C20	C22	1.392189
C20	C21	1.398439
C20	C25	1.504465
C21	C24	1.385510
C23	H34	1.081948
C23	C24	1.382637
C24	H35	1.080257
C25	H36	1.095876
C25	H37	1.088520
C26	H40	1.086184
C26	H39	1.089607
C26	H38	1.087385
C27	C28	1.520602
C27	H41	1.092599
C27	H42	1.098291

Total SCF energy

	Value	Units
Total Energy	-2266.87578735	Eh
Nuclear Repulsion	3198.46528263	Eh
Electronic Energy	-5465.34106998	Eh
One Electron Energy	-9483.20624353	Eh
Two Electron Energy	4017.86517355	Eh
Potential Energy	-4526.86709812	Eh
Kinetic Energy	2259.99131077	Eh
Virial Ratio	2.00304624
Dispersion correction	-0.025889395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.88900	-25.96894	1.92006
y	16.14099	-16.40692	-0.26594
z	11.93949	-12.00994	-0.07045
μ [Debye]			4.93026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87578735	Eh
Final Single Point Energy	-2266.90167675
Nuclear Repulsion	3198.46528263	Eh
Dispersion correction	-0.025889395	Eh

Report data

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