flumiclorac-pentyl_CONF39_gas

Title:	flumiclorac-pentyl_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364095
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H23ClFNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
flumiclorac-pentyl_CONF39_gas
Cl	3.929702	0.575009	-2.331874
F	-0.875660	2.016930	-2.042762
O	-2.249078	-2.010858	-1.801821
O	-1.764642	1.598917	0.931978
O	2.961870	-1.666230	-0.849630
O	3.093351	-1.088870	1.749141
O	1.695638	-2.785036	2.231111
N	-1.634960	-0.160140	-0.560654
C	-6.226206	-0.900630	0.116501
C	-5.870428	-0.270862	1.463549
C	-5.050804	-1.678735	-0.478934
C	-4.726892	0.737465	1.337571
C	-3.803693	-0.889574	-0.322089
C	-3.664185	0.173822	0.468534
C	-2.513457	-1.146709	-1.016379
C	-2.271211	0.679896	0.353495
C	-0.310048	-0.000876	-0.994077
C	0.653547	-0.952254	-0.683652
C	0.048354	1.107963	-1.735747
C	1.967717	-0.797338	-1.102445
C	2.588694	1.857317	1.692056
C	1.350198	1.293258	-2.155165
C	1.914716	0.842874	2.610409
C	2.301671	0.342888	-1.839306
C	1.674043	3.000532	1.264238
C	2.788509	-0.351517	2.942176
C	1.184322	3.871028	2.413266
C	2.723613	-2.692874	0.072834
C	2.426049	-2.196429	1.483262
H	-7.087582	-1.560736	0.226945
H	-6.526089	-0.114018	-0.581730
H	-6.746911	0.217043	1.892256
H	-5.579165	-1.057675	2.165280
H	-4.931191	-2.645312	0.021314
H	-5.223740	-1.911375	-1.531960
H	-5.083829	1.678508	0.906305
H	-4.319015	0.998062	2.316673
H	0.339260	-1.811277	-0.106999
H	2.959999	1.351705	0.797870
H	3.471762	2.265798	2.196803
H	0.972945	0.500802	2.169183
H	1.646245	1.313859	3.560455
H	1.619614	2.173105	-2.722407
H	2.212657	3.622819	0.544595
H	0.812201	2.594015	0.730536
H	3.751682	-0.028808	3.340617
H	2.313622	-1.001371	3.677467
H	2.017953	4.275217	2.991553
H	0.600632	4.714094	2.043519
H	0.541124	3.316953	3.097491
H	3.637631	-3.290079	0.097087
H	1.911648	-3.357734	-0.237905

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	C24	1.716679
F2	C19	1.332021
O3	C15	1.197317
O4	C16	1.198271
O5	C28	1.400608
O5	C20	1.344332
O6	C29	1.320102
O6	C26	1.435253
O7	C29	1.199682
N8	C15	1.397412
N8	C16	1.395043
N8	C17	1.403072
C9	H31	1.093716
C9	C10	1.528962
C9	H30	1.090828
C9	C11	1.530216
C10	H33	1.093771
C10	C12	1.529794
C10	H32	1.090900
C11	C13	1.484137
C11	H35	1.092196
C11	H34	1.094909
C12	H37	1.092207
C12	H36	1.094969
C12	C14	1.484003
C13	C15	1.487570
C13	C14	1.332426
C14	C16	1.486513
C17	C19	1.381322
C17	C18	1.389244
C18	H38	1.081307
C18	C20	1.387959
C19	C22	1.380233
C20	C24	1.398072
C21	C23	1.525357
C21	H40	1.096100
C21	H39	1.092282
C21	C25	1.525305
C22	H43	1.080962
C22	C24	1.381402
C23	H41	1.094818
C23	H42	1.093842
C23	C26	1.516626
C25	H45	1.092184
C25	H44	1.093267
C25	C27	1.522450
C26	H46	1.091146
C26	H47	1.090175
C27	H48	1.092120
C27	H49	1.090031
C27	H50	1.090352
C28	C29	1.524569
C28	H51	1.092095
C28	H52	1.094479

Total SCF energy

	Value	Units
Total Energy	-1805.18483934	Eh
Nuclear Repulsion	3134.45877805	Eh
Electronic Energy	-4939.64361740	Eh
One Electron Energy	-8706.89524972	Eh
Two Electron Energy	3767.25163232	Eh
Potential Energy	-3604.21075466	Eh
Kinetic Energy	1799.02591532	Eh
Virial Ratio	2.00342348
Dispersion correction	-0.031499390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.56249	18.47315	-1.08934
y	8.85108	-8.85912	-0.00804
z	30.69488	-30.05683	0.63806
μ [Debye]			3.20895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18483934	Eh
Final Single Point Energy	-1805.21633873
Nuclear Repulsion	3134.45877805	Eh
Dispersion correction	-0.031499390	Eh

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