flumiclorac-pentyl_CONF38_gas

Title:	flumiclorac-pentyl_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364100
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_CONF38_gas
Cl	3.821481	-0.340571	-2.357419
F	-1.011497	1.003035	-2.639317
O	-2.827856	-1.416256	-2.221040
O	-1.402975	0.531520	1.644187
O	2.899787	-1.791734	-0.071731
O	2.642919	-0.073093	1.904168
O	1.943929	-1.630538	3.359046
N	-1.739267	-0.452463	-0.422618
C	-6.279666	-0.911145	0.700325
C	-5.944191	0.329603	1.527816
C	-5.439118	-0.988233	-0.576143
C	-4.486364	0.328722	1.991879
C	-4.027415	-0.654537	-0.261744
C	-3.608888	-0.087001	0.868786
C	-2.851995	-0.910241	-1.137401
C	-2.130952	0.065713	0.812588
C	-0.420485	-0.457566	-0.901841
C	0.564169	-1.181037	-0.242522
C	-0.079018	0.281870	-2.019113
C	1.883014	-1.149829	-0.671995
C	1.710273	2.473054	0.754637
C	1.217204	0.298867	-2.491436
C	2.543754	2.298744	2.019798
C	2.193764	-0.406392	-1.813045
C	2.002694	3.762914	-0.005097
C	2.256450	1.011133	2.760729
C	3.396552	3.811872	-0.618375
C	2.700407	-2.324887	1.206450
C	2.374521	-1.302309	2.288872
H	-6.101842	-1.806762	1.302422
H	-7.340139	-0.916390	0.444727
H	-6.128613	1.224376	0.926448
H	-6.606333	0.395509	2.392222
H	-5.502276	-1.978366	-1.032613
H	-5.814708	-0.290647	-1.331733
H	-4.189239	1.312653	2.361301
H	-4.346668	-0.356938	2.833881
H	0.268304	-1.756855	0.623840
H	0.651256	2.437830	1.023459
H	1.878352	1.627816	0.083580
H	2.337591	3.122854	2.710098
H	3.612277	2.350524	1.795134
H	1.468905	0.881901	-3.366292
H	1.262030	3.868820	-0.801894
H	1.857545	4.624444	0.654444
H	2.819471	0.955458	3.695216
H	1.193991	0.920535	2.998300
H	3.529850	4.706750	-1.226555
H	4.180643	3.820024	0.139255
H	3.572575	2.945740	-1.259781
H	3.637531	-2.817006	1.473693
H	1.925307	-3.098736	1.225216

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	1.717597
F2	C19	1.332009
O3	C15	1.196205
O4	C16	1.199368
O5	C28	1.399197
O5	C20	1.343944
O6	C26	1.434783
O6	C29	1.315677
O7	C29	1.199340
N8	C17	1.403163
N8	C15	1.399514
N8	C16	1.395585
C9	H31	1.090853
C9	H30	1.093742
C9	C11	1.530305
C9	C10	1.528640
C10	H33	1.090859
C10	C12	1.529907
C10	H32	1.093743
C11	H35	1.094811
C11	C13	1.484286
C11	H34	1.092116
C12	H36	1.092189
C12	C14	1.484630
C12	H37	1.094811
C13	C15	1.487875
C13	C14	1.332426
C14	C16	1.486867
C17	C18	1.388400
C17	C19	1.382629
C18	H38	1.081520
C18	C20	1.387362
C19	C22	1.379699
C20	C24	1.396875
C21	C23	1.525027
C21	C25	1.525269
C21	H40	1.092243
C21	H39	1.093171
C22	C24	1.382488
C22	H43	1.081044
C23	C26	1.513098
C23	H41	1.094612
C23	H42	1.093113
C25	C27	1.523597
C25	H44	1.093016
C25	H45	1.094667
C26	H46	1.092409
C26	H47	1.092459
C27	H49	1.090352
C27	H48	1.090164
C27	H50	1.092049
C28	H52	1.095433
C28	H51	1.091697
C28	C29	1.524305

Total SCF energy

	Value	Units
Total Energy	-1805.18603510	Eh
Nuclear Repulsion	3125.98512135	Eh
Electronic Energy	-4931.17115645	Eh
One Electron Energy	-8689.95883273	Eh
Two Electron Energy	3758.78767628	Eh
Potential Energy	-3604.20657680	Eh
Kinetic Energy	1799.02054170	Eh
Virial Ratio	2.00342714
Dispersion correction	-0.030994835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.47040	13.18241	-1.28799
y	20.06026	-19.74226	0.31799
z	22.13981	-21.53571	0.60409
μ [Debye]			3.70524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.1860351	Eh
Final Single Point Energy	-1805.21702994
Nuclear Repulsion	3125.98512135	Eh
Dispersion correction	-0.030994835	Eh

Report data

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