tembotrione_CONF20_gas

Title:	tembotrione_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376325
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_CONF20_gas
Cl	1.235294	-1.432716	0.482699
S	-3.411513	1.562429	1.084122
F	-3.676456	-1.846559	-2.447012
F	-3.432350	-3.818764	-1.622253
F	-2.105020	-3.131615	-3.176098
O	4.963152	0.903095	-1.599531
O	2.349092	1.218699	2.274419
O	2.552549	1.361691	-1.793801
O	-2.527899	-1.738374	0.034153
O	-3.724791	0.751306	2.249254
O	-3.597706	3.003275	1.142379
C	3.524396	0.845265	0.268102
C	5.610312	-0.496823	1.667206
C	5.972455	0.394783	0.486401
C	4.429261	0.063952	2.402181
C	4.766394	0.723132	-0.329535
C	3.455051	0.677507	1.723500
C	2.405654	1.124436	-0.586074
C	0.991967	1.163494	-0.093893
C	-1.033678	0.051238	0.710439
C	-1.690306	1.286715	0.601086
C	0.319402	0.037002	0.367938
C	0.294638	2.349772	-0.219793
C	-1.033903	2.421788	0.154504
C	-1.753448	-1.224191	1.097768
C	-4.351950	0.966453	-0.308325
C	-1.795101	-2.202932	-1.058594
C	-2.769590	-2.756245	-2.076765
H	6.470697	-0.575706	2.331943
H	5.404923	-1.513556	1.311453
H	6.731643	-0.058650	-0.151868
H	6.385733	1.342544	0.852314
H	4.377656	-0.043422	3.479612
H	0.797570	3.230113	-0.596297
H	-1.558171	3.364619	0.097010
H	-1.035753	-1.970188	1.446478
H	-2.447936	-1.035508	1.909924
H	-4.200997	-0.099397	-0.440294
H	-4.054794	1.511786	-1.201044
H	-5.397530	1.174902	-0.083169
H	-1.211293	-1.410176	-1.544536
H	-1.094786	-3.000186	-0.777513
H	4.066771	1.150914	-1.992441
H	2.322974	1.019145	3.214528

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	1.735540
S2	C21	1.808838
S2	O11	1.453994
S2	O10	1.453821
S2	C26	1.782840
F3	C28	1.336794
F4	C28	1.332208
F5	C28	1.338316
O6	C16	1.297686
O6	H43	1.009600
O7	H44	0.961410
O7	C17	1.348905
O8	C18	1.239545
O9	C27	1.395315
O9	C25	1.412599
C12	C16	1.383707
C12	C18	1.434969
C12	C17	1.466675
C13	C15	1.499846
C13	H29	1.090119
C13	H30	1.096581
C13	C14	1.523289
C14	C16	1.492698
C14	H31	1.090576
C14	H32	1.096787
C15	C17	1.336467
C15	H33	1.083997
C18	C19	1.497424
C19	C23	1.381801
C19	C22	1.390905
C20	C21	1.403397
C20	C25	1.514864
C20	C22	1.395828
C21	C24	1.385168
C23	H34	1.081525
C23	C24	1.382138
C24	H35	1.080321
C25	H36	1.092335
C25	H37	1.085132
C26	H38	1.084545
C26	H39	1.087491
C26	H40	1.089671
C27	H42	1.097753
C27	C28	1.514086
C27	H41	1.097922

Total SCF energy

	Value	Units
Total Energy	-2266.87590180	Eh
Nuclear Repulsion	3240.37811669	Eh
Electronic Energy	-5507.25401848	Eh
One Electron Energy	-9566.59613469	Eh
Two Electron Energy	4059.34211621	Eh
Potential Energy	-4526.85811753	Eh
Kinetic Energy	2259.98221574	Eh
Virial Ratio	2.00305033
Dispersion correction	-0.026697811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.98068	-19.88851	2.09218
y	13.29330	-13.58503	-0.29173
z	13.02166	-12.60503	0.41663
μ [Debye]			5.47277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.8759018	Eh
Final Single Point Energy	-2266.90259961
Nuclear Repulsion	3240.37811669	Eh
Dispersion correction	-0.026697811	Eh

Report data

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