flumiclorac-pentyl_CONF181_gas

Title:	flumiclorac-pentyl_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364159
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_CONF181_gas
Cl	4.104157	3.053008	1.382842
F	-0.894344	3.477207	1.116920
O	-0.862225	0.642203	-2.395125
O	-2.255079	1.015290	1.928167
O	3.604495	0.618101	-0.025782
O	2.771884	-2.711171	-0.919856
O	3.072467	-1.837894	1.129230
N	-1.217312	1.033013	-0.141362
C	-5.228932	-0.586435	-2.005762
C	-5.346622	-1.140770	-0.585293
C	-3.769850	-0.440911	-2.443571
C	-4.698752	-0.210415	0.442096
C	-2.967389	0.121854	-1.328765
C	-3.377132	0.233956	-0.066276
C	-1.569650	0.615666	-1.427358
C	-2.274807	0.810557	0.749924
C	0.048034	1.519201	0.221968
C	1.189287	0.779979	-0.069301
C	0.183268	2.736112	0.864072
C	2.451233	1.245985	0.264039
C	-0.118623	-3.348622	-0.844734
C	1.426235	3.204003	1.241638
C	0.899629	-3.910124	0.141257
C	2.553580	2.465651	0.937947
C	-1.560050	-3.454876	-0.354379
C	2.319039	-3.965306	-0.395016
C	-1.802146	-2.782123	0.990277
C	3.563516	-0.520838	-0.829266
C	3.102903	-1.751591	-0.062165
H	-5.761375	-1.230764	-2.706860
H	-5.717395	0.391103	-2.051545
H	-6.395060	-1.302236	-0.330947
H	-4.860854	-2.120414	-0.537413
H	-3.351699	-1.411393	-2.732007
H	-3.685269	0.189740	-3.331402
H	-5.331170	0.663650	0.627892
H	-4.584317	-0.703998	1.409640
H	1.058232	-0.167363	-0.571477
H	-0.026926	-3.865433	-1.805016
H	0.102777	-2.297199	-1.051915
H	0.625569	-4.937953	0.403514
H	0.883251	-3.345782	1.074685
H	1.513526	4.152455	1.752801
H	-2.213867	-3.006237	-1.107955
H	-1.851700	-4.507726	-0.293869
H	3.007079	-4.317479	0.376678
H	2.381764	-4.646807	-1.243737
H	-1.348037	-3.333628	1.813363
H	-1.382375	-1.775685	1.013539
H	-2.867777	-2.702351	1.208267
H	4.588939	-0.693723	-1.165248
H	2.954224	-0.377363	-1.728863

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	1.716744
F2	C19	1.332067
O3	C15	1.199053
O4	C16	1.196061
O5	C20	1.344711
O5	C28	1.394435
O6	C29	1.328910
O6	C26	1.432962
O7	C29	1.194904
N8	C15	1.397178
N8	C16	1.400776
N8	C17	1.403384
C9	C11	1.530286
C9	H31	1.093743
C9	H30	1.090960
C9	C10	1.529337
C10	H32	1.090865
C10	H33	1.094516
C10	C12	1.529975
C11	C13	1.484399
C11	H35	1.092300
C11	H34	1.095391
C12	C14	1.484112
C12	H36	1.094743
C12	H37	1.092182
C13	C14	1.332042
C13	C15	1.485680
C14	C16	1.487875
C17	C18	1.390592
C17	C19	1.382555
C18	C20	1.385924
C18	H38	1.080191
C19	C22	1.380741
C20	C24	1.397216
C21	H40	1.094272
C21	H39	1.094369
C21	C23	1.524565
C21	C25	1.526253
C22	H43	1.080957
C22	C24	1.381412
C23	H42	1.090889
C23	H41	1.095591
C23	C26	1.518341
C25	H44	1.093906
C25	C27	1.522927
C25	H45	1.094173
C26	H47	1.090278
C26	H46	1.092216
C27	H49	1.090718
C27	H48	1.089882
C27	H50	1.090620
C28	H51	1.092825
C28	H52	1.095946
C28	C29	1.521631

Total SCF energy

	Value	Units
Total Energy	-1805.18318015	Eh
Nuclear Repulsion	3127.91838625	Eh
Electronic Energy	-4933.10156640	Eh
One Electron Energy	-8693.51768014	Eh
Two Electron Energy	3760.41611374	Eh
Potential Energy	-3604.19305939	Eh
Kinetic Energy	1799.00987924	Eh
Virial Ratio	2.00343150
Dispersion correction	-0.032451010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.87691	33.52167	-1.35524
y	-46.59876	44.93968	-1.65908
z	-13.09955	11.77699	-1.32256
μ [Debye]			6.39927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18318015	Eh
Final Single Point Energy	-1805.21563116
Nuclear Repulsion	3127.91838625	Eh
Dispersion correction	-0.032451010	Eh

Report data

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