flumiclorac-pentyl_CONF135_gas

Title:	flumiclorac-pentyl_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364188
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_CONF135_gas
Cl	4.088101	2.224071	0.616425
F	-0.631626	2.633594	-1.066224
O	-1.293477	-1.539296	-0.493777
O	-2.582589	2.432347	1.327474
O	2.978403	0.007370	2.056333
O	2.810727	-1.759148	0.109530
O	1.801131	-3.278042	1.417596
N	-1.556255	0.552361	0.454911
C	-5.792449	-1.455751	0.158525
C	-6.204483	0.009369	0.009565
C	-4.397355	-1.717248	-0.413728
C	-5.262728	0.947912	0.766811
C	-3.478212	-0.630627	0.008232
C	-3.856667	0.534137	0.533266
C	-1.994276	-0.661683	-0.073152
C	-2.645572	1.341335	0.841073
C	-0.214299	0.956945	0.515146
C	0.692547	0.285287	1.323600
C	0.225659	2.019090	-0.252539
C	2.031839	0.647369	1.346473
C	2.108056	-1.841208	-3.576056
C	1.540290	2.435543	-0.206171
C	2.686593	-1.403630	-2.231503
C	2.439114	1.746092	0.587324
C	0.587157	-1.741952	-3.696925
C	2.321908	-2.347498	-1.104147
C	0.050317	-0.324225	-3.551530
C	2.740201	-1.324808	2.422566
C	2.387445	-2.244963	1.258892
H	-5.802774	-1.728546	1.217774
H	-6.520308	-2.102022	-0.333967
H	-6.202300	0.278707	-1.050651
H	-7.227319	0.149928	0.361966
H	-4.011963	-2.686482	-0.089570
H	-4.427489	-1.761940	-1.507227
H	-5.408046	1.985765	0.459113
H	-5.472553	0.926223	1.841190
H	0.324391	-0.538590	1.920366
H	2.420818	-2.868345	-3.789038
H	2.560856	-1.226203	-4.358911
H	2.339387	-0.397801	-1.981587
H	3.774810	-1.340245	-2.309035
H	1.867172	3.273704	-0.805482
H	0.298342	-2.135760	-4.674968
H	0.098623	-2.387343	-2.962974
H	1.242258	-2.483224	-1.023053
H	2.774848	-3.331938	-1.247934
H	-1.026152	-0.294201	-3.719312
H	0.229046	0.078098	-2.554787
H	0.515201	0.353234	-4.270296
H	1.953834	-1.420641	3.178620
H	3.664565	-1.678595	2.883942

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	1.717111
F2	C19	1.332155
O3	C15	1.199270
O4	C16	1.196186
O5	C20	1.345170
O5	C28	1.401986
O6	C29	1.317656
O6	C26	1.434612
O7	C29	1.198417
N8	C17	1.402912
N8	C16	1.399361
N8	C15	1.394495
C9	H31	1.090868
C9	C10	1.529228
C9	H30	1.093861
C9	C11	1.530406
C10	H32	1.093895
C10	H33	1.090934
C10	C12	1.530094
C11	H35	1.094827
C11	H34	1.092255
C11	C13	1.484459
C12	C14	1.484170
C12	H37	1.094891
C12	H36	1.092215
C13	C15	1.486490
C13	C14	1.332503
C14	C16	1.487637
C17	C19	1.382409
C17	C18	1.388197
C18	C20	1.387562
C18	H38	1.081870
C19	C22	1.379796
C20	C24	1.396199
C21	H39	1.094619
C21	C25	1.528919
C21	C23	1.527744
C21	H40	1.093673
C22	H43	1.080990
C22	C24	1.383062
C23	H42	1.092815
C23	C26	1.514864
C23	H41	1.093024
C25	H44	1.093191
C25	C27	1.522920
C25	H45	1.092648
C26	H46	1.091165
C26	H47	1.093138
C27	H49	1.089635
C27	H48	1.089880
C27	H50	1.091647
C28	C29	1.524880
C28	H52	1.092008
C28	H51	1.095068

Total SCF energy

	Value	Units
Total Energy	-1805.18259721	Eh
Nuclear Repulsion	3142.58143820	Eh
Electronic Energy	-4947.76403540	Eh
One Electron Energy	-8723.17685594	Eh
Two Electron Energy	3775.41282054	Eh
Potential Energy	-3604.20064242	Eh
Kinetic Energy	1799.01804521	Eh
Virial Ratio	2.00342662
Dispersion correction	-0.031454119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.60290	23.32780	-1.27511
y	-25.11770	24.60353	-0.51417
z	-22.57551	22.18914	-0.38637
μ [Debye]			3.63001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18259721	Eh
Final Single Point Energy	-1805.21405133
Nuclear Repulsion	3142.5814382	Eh
Dispersion correction	-0.031454119	Eh

Report data

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