tembotrione_CONF64_gas

Title:	tembotrione_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376299
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_CONF64_gas
Cl	1.110022	-0.249706	-1.921576
S	-3.636216	1.789811	0.146482
F	-2.749043	-2.992674	1.264279
F	-1.044447	-4.201745	0.726373
F	-2.759844	-4.101322	-0.577271
O	5.186432	1.779696	-0.238784
O	1.437659	-0.663272	1.417060
O	2.954140	2.816114	-0.427033
O	-2.357006	-1.373240	-0.911419
O	-3.894994	2.998520	0.911740
O	-4.253893	1.613487	-1.156159
C	3.215640	0.616133	0.338112
C	4.748229	-1.771943	0.179287
C	5.465894	-0.462862	0.484422
C	3.394858	-1.776549	0.822561
C	4.589499	0.705899	0.177279
C	2.684486	-0.649799	0.875166
C	2.434199	1.744108	-0.089827
C	0.937473	1.695783	-0.103812
C	-1.186349	0.752828	-0.869151
C	-1.834766	1.664849	-0.021177
C	0.208268	0.802219	-0.884804
C	0.253344	2.618629	0.667894
C	-1.128935	2.598368	0.719560
C	-1.936195	-0.277095	-1.689924
C	-4.070039	0.410590	1.188545
C	-1.334845	-2.214313	-0.461566
C	-1.986112	-3.386035	0.238985
H	5.347888	-2.604828	0.546215
H	4.669137	-1.906912	-0.906003
H	6.403016	-0.368376	-0.065136
H	5.713620	-0.419816	1.551974
H	2.991823	-2.688326	1.242590
H	0.805442	3.354404	1.237894
H	-1.656011	3.318404	1.328597
H	-2.837136	0.160259	-2.108604
H	-1.317096	-0.610749	-2.526007
H	-5.146647	0.476820	1.343841
H	-3.556943	0.506697	2.142426
H	-3.817588	-0.527298	0.705887
H	-0.726709	-2.600237	-1.289478
H	-0.654145	-1.722264	0.244063
H	4.466812	2.469543	-0.388981
H	1.249680	0.172274	1.854227

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	1.730492
S2	O10	1.453810
S2	C21	1.813545
S2	O11	1.452408
S2	C26	1.782231
F3	C28	1.337170
F4	C28	1.337783
F5	C28	1.332881
O6	C16	1.297103
O6	H43	1.008118
O7	C17	1.359562
O7	H44	0.961555
O8	C18	1.238242
O9	C27	1.398065
O9	C25	1.408789
C12	C16	1.386151
C12	C18	1.437397
C12	C17	1.474156
C13	C15	1.498478
C13	H29	1.089919
C13	H30	1.096507
C13	C14	1.523760
C14	H31	1.090477
C14	H32	1.096763
C14	C16	1.492785
C15	H33	1.081757
C15	C17	1.333027
C18	C19	1.497571
C19	C22	1.392891
C19	C23	1.383910
C20	C22	1.395579
C20	C21	1.404025
C20	C25	1.515480
C21	C24	1.385044
C23	H34	1.082163
C23	C24	1.383393
C24	H35	1.080364
C25	H36	1.085480
C25	H37	1.092540
C26	H39	1.087379
C26	H38	1.089765
C26	H40	1.084585
C27	C28	1.512565
C27	H42	1.096985
C27	H41	1.097363

Total SCF energy

	Value	Units
Total Energy	-2266.87343674	Eh
Nuclear Repulsion	3296.11506473	Eh
Electronic Energy	-5562.98850147	Eh
One Electron Energy	-9677.43400476	Eh
Two Electron Energy	4114.44550329	Eh
Potential Energy	-4526.84908235	Eh
Kinetic Energy	2259.97564561	Eh
Virial Ratio	2.00305215
Dispersion correction	-0.028156608	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.63880	-14.64807	1.99073
y	8.48355	-9.15679	-0.67324
z	6.34656	-5.54311	0.80344
μ [Debye]			5.71864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87343674	Eh
Final Single Point Energy	-2266.90159335
Nuclear Repulsion	3296.11506473	Eh
Dispersion correction	-0.028156608	Eh

Report data

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