flumiclorac-pentyl_CONF33_gas

Title:	flumiclorac-pentyl_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364115
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_CONF33_gas
Cl	3.992054	1.248726	3.122496
F	-0.956417	0.402318	3.377799
O	-1.612647	-1.553783	1.095074
O	-1.670546	2.797826	-0.245303
O	3.415958	1.586911	0.342096
O	3.068663	-0.604057	-1.117912
O	2.588421	0.567036	-2.972584
N	-1.327199	0.697181	0.659332
C	-5.070056	-0.791541	-1.752390
C	-5.480542	0.666860	-1.542548
C	-4.217888	-1.315947	-0.594883
C	-4.266627	1.595486	-1.469371
C	-3.202637	-0.297593	-0.228686
C	-3.218582	0.975789	-0.620836
C	-1.989276	-0.530728	0.597510
C	-2.013877	1.661951	-0.081974
C	-0.070482	0.876632	1.257140
C	1.031333	1.199163	0.475524
C	0.096444	0.695270	2.616333
C	2.295475	1.313204	1.032112
C	0.558118	-3.261422	-2.116518
C	1.343478	0.810319	3.198265
C	1.073702	-1.948347	-1.538914
C	2.435523	1.116937	2.408826
C	-0.955601	-3.398197	-2.001827
C	2.579264	-1.825033	-1.687955
C	-1.477800	-4.698101	-2.595908
C	3.333127	1.748239	-1.044184
C	2.947249	0.500953	-1.829398
H	-5.955244	-1.417842	-1.872730
H	-4.500918	-0.876118	-2.682964
H	-6.143815	0.989200	-2.346230
H	-6.053496	0.751181	-0.614599
H	-4.840557	-1.537006	0.277829
H	-3.731232	-2.257807	-0.858328
H	-3.858110	1.781292	-2.468295
H	-4.542332	2.577032	-1.077249
H	0.865256	1.346408	-0.582466
H	1.035241	-4.104137	-1.605141
H	0.849248	-3.339857	-3.169572
H	0.803721	-1.875293	-0.482282
H	0.583953	-1.117423	-2.054241
H	1.461083	0.661658	4.262542
H	-1.245083	-3.328874	-0.950350
H	-1.430455	-2.549300	-2.505046
H	3.086528	-2.613146	-1.132093
H	2.877932	-1.899566	-2.735648
H	-1.230496	-4.779411	-3.655651
H	-1.047581	-5.564304	-2.090979
H	-2.561968	-4.772805	-2.505218
H	4.328335	2.057724	-1.369862
H	2.643333	2.550045	-1.330201

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	1.717406
F2	C19	1.331979
O3	C15	1.198358
O4	C16	1.197817
O5	C20	1.344068
O5	C28	1.398092
O6	C26	1.433612
O6	C29	1.319849
O7	C29	1.199999
N8	C15	1.396398
N8	C16	1.397084
N8	C17	1.403180
C9	H30	1.091005
C9	C11	1.530037
C9	H31	1.094093
C9	C10	1.529531
C10	H33	1.093835
C10	C12	1.530128
C10	H32	1.090752
C11	H35	1.092400
C11	H34	1.094628
C11	C13	1.483873
C12	H36	1.095107
C12	C14	1.484060
C12	H37	1.092339
C13	C15	1.486337
C13	C14	1.332493
C14	C16	1.487449
C17	C19	1.381362
C17	C18	1.388865
C18	C20	1.385948
C18	H38	1.081021
C19	C22	1.380933
C20	C24	1.397668
C21	C25	1.524207
C21	H40	1.095368
C21	C23	1.524342
C21	H39	1.095135
C22	H43	1.081026
C22	C24	1.381952
C23	C26	1.517938
C23	H41	1.093022
C23	H42	1.093550
C25	H45	1.095145
C25	C27	1.521635
C25	H44	1.092799
C26	H46	1.089689
C26	H47	1.091979
C27	H50	1.090516
C27	H48	1.091250
C27	H49	1.091031
C28	H51	1.091919
C28	H52	1.095680
C28	C29	1.523544

Total SCF energy

	Value	Units
Total Energy	-1805.18634252	Eh
Nuclear Repulsion	3108.95810636	Eh
Electronic Energy	-4914.14444888	Eh
One Electron Energy	-8655.50024676	Eh
Two Electron Energy	3741.35579788	Eh
Potential Energy	-3604.20306668	Eh
Kinetic Energy	1799.01672415	Eh
Virial Ratio	2.00342944
Dispersion correction	-0.030250480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.10250	29.92989	-1.17261
y	-30.32821	29.68654	-0.64168
z	-39.45656	38.63954	-0.81702
μ [Debye]			3.98201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18634252	Eh
Final Single Point Energy	-1805.216593
Nuclear Repulsion	3108.95810636	Eh
Dispersion correction	-0.030250480	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License