tembotrione_CONF33_gas

Title:	tembotrione_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376318
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_CONF33_gas
Cl	1.116620	-0.451793	-1.620343
S	-3.552063	1.783417	0.290814
F	-2.999452	-4.806785	-0.540951
F	-3.366720	-3.234151	0.888685
F	-1.366821	-3.978750	0.600665
O	5.239820	1.982471	-0.460073
O	1.657980	-0.233153	1.603904
O	2.958949	2.878202	-0.707523
O	-1.781462	-1.504388	-0.547019
O	-3.851989	3.012012	1.006511
O	-4.251910	1.482495	-0.948645
C	3.345370	0.823011	0.336933
C	5.019258	-1.472612	0.555370
C	5.655287	-0.089910	0.613771
C	3.663545	-1.446863	1.195080
C	4.706702	0.957347	0.131715
C	2.890565	-0.363830	1.070891
C	2.492787	1.852724	-0.192186
C	0.999593	1.774502	-0.131946
C	-1.131068	0.742824	-0.718074
C	-1.769492	1.744934	0.019820
C	0.261872	0.776625	-0.756159
C	0.323675	2.790719	0.521851
C	-1.054923	2.768717	0.621091
C	-1.852912	-0.381974	-1.403842
C	-3.803215	0.428840	1.426945
C	-2.290111	-2.660725	-1.130443
C	-2.502175	-3.676381	-0.030630
H	5.667689	-2.186515	1.063562
H	4.956217	-1.805461	-0.487691
H	6.578802	-0.037790	0.035998
H	5.911608	0.154421	1.651726
H	3.322565	-2.314405	1.748200
H	0.884004	3.594902	0.978937
H	-1.571977	3.547013	1.163357
H	-2.889765	-0.123283	-1.620817
H	-1.368250	-0.592409	-2.363944
H	-3.465756	-0.508286	0.994519
H	-4.873525	0.386634	1.626871
H	-3.264090	0.632415	2.348988
H	-3.254437	-2.489136	-1.628746
H	-1.604005	-3.080346	-1.879375
H	4.479734	2.604802	-0.689356
H	1.356778	-1.084482	1.934221

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	1.728126
S2	O10	1.453143
S2	C21	1.803463
S2	O11	1.454853
S2	C26	1.785707
F3	C28	1.336235
F4	C28	1.337216
F5	C28	1.333787
O6	C16	1.298194
O6	H43	1.008760
O7	C17	1.349239
O7	H44	0.961558
O8	C18	1.238743
O9	C25	1.413883
O9	C27	1.391482
C12	C16	1.383252
C12	C18	1.437767
C12	C17	1.467697
C13	C14	1.523092
C13	H29	1.090128
C13	H30	1.096695
C13	C15	1.499283
C14	H31	1.090604
C14	C16	1.492963
C14	H32	1.096699
C15	C17	1.336369
C15	H33	1.083900
C18	C19	1.496454
C19	C22	1.389112
C19	C23	1.384562
C20	C22	1.393870
C20	C21	1.398677
C20	C25	1.502167
C21	C24	1.385737
C23	H34	1.081483
C23	C24	1.382340
C24	H35	1.080343
C25	H36	1.090442
C25	H37	1.095891
C26	H40	1.087319
C26	H39	1.089640
C26	H38	1.085853
C27	H41	1.098942
C27	H42	1.098964
C27	C28	1.511991

Total SCF energy

	Value	Units
Total Energy	-2266.87684647	Eh
Nuclear Repulsion	3248.75119659	Eh
Electronic Energy	-5515.62804306	Eh
One Electron Energy	-9583.42746251	Eh
Two Electron Energy	4067.79941946	Eh
Potential Energy	-4526.88065778	Eh
Kinetic Energy	2260.00381131	Eh
Virial Ratio	2.00304116
Dispersion correction	-0.026017390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.73451	-15.44274	1.29177
y	9.04853	-10.61081	-1.56228
z	5.87304	-5.34422	0.52882
μ [Debye]			5.32508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2266.87684647	Eh
Final Single Point Energy	-2266.90286386
Nuclear Repulsion	3248.75119659	Eh
Dispersion correction	-0.026017390	Eh

Report data

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