tembotrione_CONF3_gas

Title:	tembotrione_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376320
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_CONF3_gas
Cl	1.080578	0.081647	-2.017145
S	-3.686360	1.390793	0.445091
F	-1.518080	-1.614518	0.999842
F	-0.370628	-3.081685	-0.069414
F	-2.295648	-3.607769	0.752162
O	5.110122	1.720715	-0.090357
O	1.520641	-0.870624	1.414620
O	2.832045	2.721020	0.064745
O	-1.549809	-1.380535	-1.937081
O	-4.230765	0.096775	0.058379
O	-4.001069	1.938298	1.752792
C	3.197284	0.433521	0.409030
C	4.731864	-1.874183	-0.197555
C	5.456637	-0.607207	0.243042
C	3.419719	-1.999132	0.517945
C	4.549806	0.577500	0.179588
C	2.707301	-0.899394	0.777751
C	2.362067	1.590382	0.238172
C	0.867978	1.482344	0.250244
C	-1.224034	0.738094	-0.766665
C	-1.898090	1.384613	0.274499
C	0.169290	0.814140	-0.746345
C	0.160116	2.130113	1.246598
C	-1.219168	2.074586	1.268690
C	-1.885890	-0.014820	-1.902636
C	-4.202524	2.597447	-0.771939
C	-2.308908	-2.256217	-1.158719
C	-1.616500	-2.630992	0.139386
H	5.363749	-2.737860	0.010246
H	4.585999	-1.856209	-1.284540
H	6.347895	-0.416106	-0.355793
H	5.785196	-0.714023	1.283950
H	3.059496	-2.979863	0.805267
H	0.691751	2.665453	2.021206
H	-1.765487	2.558664	2.065070
H	-2.967550	0.112711	-1.894064
H	-1.522141	0.401748	-2.844172
H	-3.750894	3.559354	-0.540730
H	-5.287592	2.673212	-0.705095
H	-3.919016	2.280431	-1.773011
H	-3.302159	-1.867846	-0.918946
H	-2.439191	-3.177773	-1.732398
H	4.380946	2.409021	-0.066030
H	1.162234	-1.759632	1.485007

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	1.726825
S2	C21	1.796399
S2	O11	1.452200
S2	C26	1.789861
S2	O10	1.456161
F3	C28	1.335399
F4	C28	1.341238
F5	C28	1.338219
O6	C16	1.301447
O6	H43	1.003023
O7	C17	1.347068
O7	H44	0.961117
O8	C18	1.236648
O9	C27	1.396029
O9	C25	1.406881
C12	C16	1.379380
C12	C18	1.437048
C12	C17	1.467209
C13	C14	1.524680
C13	H29	1.090137
C13	H30	1.096876
C13	C15	1.499759
C14	H31	1.090625
C14	H32	1.096745
C14	C16	1.493285
C15	C17	1.335838
C15	H33	1.083581
C18	C19	1.498039
C19	C23	1.383255
C19	C22	1.388471
C20	C21	1.398700
C20	C25	1.515046
C20	C22	1.395546
C21	C24	1.387593
C23	H34	1.081315
C23	C24	1.380578
C24	H35	1.080286
C25	H37	1.091940
C25	H36	1.089186
C26	H40	1.087668
C26	H39	1.089762
C26	H38	1.087517
C27	H41	1.093101
C27	H42	1.093319
C27	C28	1.518210

Total SCF energy

	Value	Units
Total Energy	-2266.87284920	Eh
Nuclear Repulsion	3387.98619977	Eh
Electronic Energy	-5654.85904897	Eh
One Electron Energy	-9862.81734729	Eh
Two Electron Energy	4207.95829832	Eh
Potential Energy	-4526.87283384	Eh
Kinetic Energy	2259.99998464	Eh
Virial Ratio	2.00304109
Dispersion correction	-0.029088991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.52110	-8.29545	0.22565
y	8.66134	-8.61453	0.04680
z	-2.77817	1.77297	-1.00520
μ [Debye]			2.62131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.8728492	Eh
Final Single Point Energy	-2266.90193819
Nuclear Repulsion	3387.98619977	Eh
Dispersion correction	-0.029088991	Eh

Report data

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