flumiclorac-pentyl_CONF40_gas

Title:	flumiclorac-pentyl_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364094
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_CONF40_gas
Cl	3.875793	2.186529	-0.617284
F	-0.780514	2.504482	1.245138
O	-1.406654	-1.644894	0.661765
O	-2.820216	2.319519	-1.081386
O	2.733689	0.014577	-2.093003
O	2.605508	-1.999864	-0.398259
O	1.707961	-3.396582	-1.906244
N	-1.736111	0.441976	-0.277506
C	-5.941464	-1.581994	0.277595
C	-6.344849	-0.116633	0.445163
C	-4.511341	-1.839447	0.758246
C	-5.455963	0.817437	-0.378023
C	-3.622721	-0.751996	0.277095
C	-4.036960	0.409813	-0.227248
C	-2.135687	-0.774225	0.276774
C	-2.849984	1.225145	-0.599202
C	-0.403944	0.868186	-0.388108
C	0.476511	0.226424	-1.247813
C	0.051712	1.920136	0.384261
C	1.807694	0.611345	-1.322990
C	1.873541	-0.885175	2.232356
C	1.357144	2.356152	0.293342
C	2.696457	-2.142128	1.974550
C	2.230969	1.696473	-0.551498
C	2.280399	-0.114163	3.483903
C	2.304511	-2.867652	0.704763
C	3.677582	0.489411	3.408570
C	2.452182	-1.247981	-2.628534
C	2.200973	-2.346677	-1.601137
H	-6.634280	-2.226324	0.820686
H	-6.021728	-1.860296	-0.777282
H	-7.388713	0.020462	0.159370
H	-6.273756	0.159496	1.501258
H	-4.470376	-1.881224	1.851574
H	-4.146863	-2.809228	0.412323
H	-5.732149	0.783935	-1.437020
H	-5.585216	1.858013	-0.072306
H	0.092397	-0.592465	-1.840879
H	0.818814	-1.163246	2.300986
H	1.952512	-0.215252	1.374478
H	2.564169	-2.844477	2.803641
H	3.764386	-1.911246	1.938231
H	1.699454	3.182528	0.900393
H	1.555366	0.689080	3.639994
H	2.204239	-0.761307	4.363401
H	2.859130	-3.802214	0.592432
H	1.237513	-3.102844	0.698021
H	4.454602	-0.274505	3.365966
H	3.789135	1.115618	2.520865
H	3.887268	1.110361	4.279825
H	3.330905	-1.525230	-3.214389
H	1.606301	-1.233925	-3.324677

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	1.717536
F2	C19	1.332355
O3	C15	1.199071
O4	C16	1.196262
O5	C20	1.344068
O5	C28	1.400033
O6	C29	1.315615
O6	C26	1.435379
O7	C29	1.199355
N8	C17	1.403053
N8	C16	1.399127
N8	C15	1.395003
C9	C10	1.529079
C9	H31	1.093919
C9	C11	1.530542
C9	H30	1.090918
C10	H32	1.090928
C10	H33	1.093910
C10	C12	1.529784
C11	H34	1.094892
C11	C13	1.484487
C11	H35	1.092237
C12	H36	1.094932
C12	C14	1.484069
C12	H37	1.092231
C13	C15	1.487200
C13	C14	1.332575
C14	C16	1.487289
C17	C18	1.387859
C17	C19	1.382308
C18	H38	1.081596
C18	C20	1.387755
C19	C22	1.379322
C20	C24	1.397091
C21	C23	1.524331
C21	H40	1.091324
C21	C25	1.525242
C21	H39	1.092924
C22	C24	1.382932
C22	H43	1.081011
C23	H41	1.094617
C23	H42	1.093205
C23	C26	1.514056
C25	H45	1.094583
C25	C27	1.523843
C25	H44	1.093269
C26	H46	1.092532
C26	H47	1.092632
C27	H49	1.092062
C27	H50	1.090244
C27	H48	1.090478
C28	H51	1.091901
C28	C29	1.525052
C28	H52	1.095595

Total SCF energy

	Value	Units
Total Energy	-1805.18544167	Eh
Nuclear Repulsion	3135.24558811	Eh
Electronic Energy	-4940.43102978	Eh
One Electron Energy	-8708.46799479	Eh
Two Electron Energy	3768.03696501	Eh
Potential Energy	-3604.20656123	Eh
Kinetic Energy	1799.02111956	Eh
Virial Ratio	2.00342649
Dispersion correction	-0.031511364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.78167	12.51586	-1.26581
y	-21.07804	20.54632	-0.53171
z	20.55278	-20.12534	0.42744
μ [Debye]			3.65497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18544167	Eh
Final Single Point Energy	-1805.21695303
Nuclear Repulsion	3135.24558811	Eh
Dispersion correction	-0.031511364	Eh

Report data

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