flumiclorac-pentyl_CONF52_gas

Title:	flumiclorac-pentyl_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364081
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_CONF52_gas
Cl	3.911171	-0.971904	-2.183713
F	-0.946450	0.184106	-2.767145
O	-2.673805	-2.171470	-1.711272
O	-1.392500	0.944405	1.356059
O	3.021079	-1.783890	0.405374
O	2.741363	0.390388	1.875615
O	2.029800	-0.754206	3.667660
N	-1.649728	-0.679152	-0.271763
C	-6.253127	-0.701144	0.685689
C	-5.919085	0.740757	1.068894
C	-5.347719	-1.218373	-0.434001
C	-4.490482	0.871454	1.601157
C	-3.946227	-0.810274	-0.167811
C	-3.569390	0.097887	0.731293
C	-2.737396	-1.341159	-0.852563
C	-2.088630	0.223375	0.697730
C	-0.324920	-0.778754	-0.724672
C	0.671947	-1.287994	0.095601
C	0.004027	-0.338819	-1.993071
C	1.990365	-1.340891	-0.334539
C	1.782482	2.538186	0.105140
C	1.298457	-0.419376	-2.462599
C	2.570527	2.723602	1.397660
C	2.286865	-0.912850	-1.630909
C	2.011485	3.647368	-0.916853
C	2.318678	1.645494	2.428759
C	1.511358	5.016448	-0.476270
C	2.834365	-1.966688	1.779541
C	2.477830	-0.705078	2.556127
H	-6.139059	-1.342624	1.564219
H	-7.297615	-0.776692	0.380168
H	-6.034856	1.383974	0.191614
H	-6.626820	1.104860	1.814867
H	-5.416719	-2.304319	-0.528562
H	-5.659848	-0.817951	-1.404135
H	-4.180100	1.917690	1.646086
H	-4.421697	0.497968	2.627937
H	0.384899	-1.629153	1.081008
H	0.715852	2.465777	0.337865
H	2.057845	1.584930	-0.349497
H	2.301495	3.671177	1.872869
H	3.641379	2.785645	1.180160
H	1.538966	-0.077588	-3.459560
H	3.077139	3.705309	-1.159219
H	1.509538	3.368366	-1.846935
H	2.873147	1.841432	3.349409
H	1.256713	1.587822	2.679530
H	1.636637	5.755970	-1.267520
H	0.450370	4.982980	-0.222047
H	2.046269	5.389749	0.397722
H	3.784051	-2.346201	2.161886
H	2.080210	-2.728233	2.006294

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	1.716814
F2	C19	1.332684
O3	C15	1.196178
O4	C16	1.199116
O5	C28	1.398790
O5	C20	1.343909
O6	C29	1.316280
O6	C26	1.435243
O7	C29	1.199437
N8	C15	1.399501
N8	C17	1.403625
N8	C16	1.395388
C9	H31	1.090874
C9	H30	1.093766
C9	C11	1.530031
C9	C10	1.528891
C10	H33	1.090842
C10	C12	1.530128
C10	H32	1.093961
C11	H35	1.094953
C11	H34	1.092237
C11	C13	1.483773
C12	H37	1.094760
C12	H36	1.092230
C12	C14	1.484412
C13	C15	1.487278
C13	C14	1.332348
C14	C16	1.486447
C17	C19	1.382239
C17	C18	1.387774
C18	H38	1.081579
C18	C20	1.387820
C19	C22	1.379310
C20	C24	1.397035
C21	H40	1.091429
C21	C25	1.525515
C21	C23	1.525124
C21	H39	1.094122
C22	C24	1.382814
C22	H43	1.081016
C23	H42	1.094477
C23	H41	1.093664
C23	C26	1.512914
C25	H44	1.094403
C25	C27	1.522702
C25	H45	1.093090
C26	H47	1.092695
C26	H46	1.092439
C27	H50	1.090571
C27	H48	1.090259
C27	H49	1.091533
C28	C29	1.523766
C28	H51	1.091843
C28	H52	1.095499

Total SCF energy

	Value	Units
Total Energy	-1805.18587290	Eh
Nuclear Repulsion	3112.54443628	Eh
Electronic Energy	-4917.73030917	Eh
One Electron Energy	-8663.06753987	Eh
Two Electron Energy	3745.33723069	Eh
Potential Energy	-3604.21464271	Eh
Kinetic Energy	1799.02876981	Eh
Virial Ratio	2.00342246
Dispersion correction	-0.030200043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.06881	17.81587	-1.25294
y	29.05960	-28.56021	0.49939
z	17.51495	-17.12020	0.39475
μ [Debye]			3.57218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.1858729	Eh
Final Single Point Energy	-1805.21607294
Nuclear Repulsion	3112.54443628	Eh
Dispersion correction	-0.030200043	Eh

Report data

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