tembotrione_CONF11_gas

Title:	tembotrione_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376329
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_CONF11_gas
Cl	1.257942	-0.660055	-1.366721
S	-3.387058	1.693999	0.542889
F	-3.707184	-4.508954	-0.606195
F	-1.677376	-4.091796	-0.002264
F	-2.369581	-3.476305	-1.945481
O	5.336549	1.924689	-0.696033
O	1.818160	0.155597	1.855851
O	3.034873	2.728195	-1.082378
O	-2.161390	-1.379962	0.135201
O	-3.751506	3.089903	0.720793
O	-4.177737	0.853759	-0.343523
C	3.471413	0.939707	0.361173
C	5.172523	-1.249851	1.018856
C	5.795417	0.118132	0.771785
C	3.830068	-1.098739	1.668178
C	4.826608	1.037692	0.104216
C	3.042569	-0.072135	1.334527
C	2.595919	1.830517	-0.352015
C	1.107284	1.746978	-0.226006
C	-1.011382	0.570679	-0.520356
C	-1.640217	1.660420	0.096700
C	0.374353	0.645233	-0.653319
C	0.436666	2.837039	0.295042
C	-0.933387	2.791221	0.473547
C	-1.770885	-0.635167	-1.004348
C	-3.366523	0.934999	2.161476
C	-3.202380	-2.284112	-0.065125
C	-2.727101	-3.599370	-0.659858
H	5.838538	-1.836546	1.651887
H	5.091010	-1.796421	0.071648
H	6.705599	0.052266	0.174811
H	6.071835	0.575120	1.729706
H	3.508193	-1.834613	2.396251
H	0.991263	3.717146	0.590766
H	-1.448454	3.638260	0.903460
H	-2.640393	-0.319627	-1.583494
H	-1.138072	-1.227488	-1.663548
H	-2.956637	-0.067814	2.090586
H	-4.400065	0.902334	2.505253
H	-2.772516	1.544365	2.838289
H	-3.637445	-2.499119	0.914009
H	-3.999607	-1.873500	-0.696180
H	4.565660	2.478605	-1.034789
H	1.550040	-0.601377	2.384526

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	1.730159
S2	O10	1.453623
S2	C21	1.803238
S2	O11	1.454958
S2	C26	1.787827
F3	C28	1.338202
F4	C28	1.332980
F5	C28	1.340072
O6	C16	1.298923
O6	H43	1.007893
O7	C17	1.350118
O7	H44	0.961455
O8	C18	1.237714
O9	C27	1.393297
O9	C25	1.416258
C12	C16	1.382816
C12	C18	1.438287
C12	C17	1.468043
C13	C14	1.523292
C13	H30	1.096625
C13	C15	1.498879
C13	H29	1.090190
C14	H31	1.090480
C14	C16	1.493261
C14	H32	1.096749
C15	C17	1.336186
C15	H33	1.084068
C18	C19	1.496292
C19	C22	1.390549
C19	C23	1.381829
C20	C22	1.394094
C20	C21	1.401330
C20	C25	1.505044
C21	C24	1.385761
C23	H34	1.081489
C23	C24	1.382392
C24	H35	1.080553
C25	H37	1.088963
C25	H36	1.091339
C26	H38	1.085664
C26	H40	1.087312
C26	H39	1.089706
C27	C28	1.519704
C27	H41	1.092801
C27	H42	1.096542

Total SCF energy

	Value	Units
Total Energy	-2266.87534453	Eh
Nuclear Repulsion	3243.56580383	Eh
Electronic Energy	-5510.44114836	Eh
One Electron Energy	-9573.36744834	Eh
Two Electron Energy	4062.92629998	Eh
Potential Energy	-4526.86491033	Eh
Kinetic Energy	2259.98956580	Eh
Virial Ratio	2.00304682
Dispersion correction	-0.026559914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.37599	-15.20845	1.16754
y	13.07322	-13.86830	-0.79508
z	16.62261	-14.82830	1.79431
μ [Debye]			5.80447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87534453	Eh
Final Single Point Energy	-2266.90190444
Nuclear Repulsion	3243.56580383	Eh
Dispersion correction	-0.026559914	Eh

Report data

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