flumiclorac-pentyl_CONF29_gas

Title:	flumiclorac-pentyl_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364130
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_CONF29_gas
Cl	4.317332	2.890482	0.640995
F	-0.679329	3.424125	0.747195
O	-1.187592	0.919979	-2.828883
O	-1.769604	0.704101	1.681336
O	3.662579	0.510611	-0.796007
O	2.857628	-1.674808	0.472299
O	2.523262	-2.806734	-1.438127
N	-1.143034	1.022804	-0.520050
C	-5.382922	-0.548184	-1.812661
C	-5.232016	-1.282827	-0.480324
C	-4.031782	-0.306217	-2.489091
C	-4.405757	-0.476150	0.523393
C	-3.045551	0.152508	-1.479178
C	-3.215132	0.088523	-0.158997
C	-1.707130	0.737213	-1.765403
C	-2.003837	0.632829	0.508430
C	0.158181	1.502483	-0.305119
C	1.255439	0.763269	-0.728381
C	0.365387	2.688518	0.371978
C	2.548465	1.177560	-0.448883
C	-0.170151	-3.307930	2.055189
C	1.642087	3.122878	0.667282
C	0.628252	-2.312607	1.222675
C	2.726145	2.367657	0.262280
C	-1.660412	-2.989668	2.074345
C	2.113211	-2.627020	1.241634
C	-2.466611	-3.991559	2.886735
C	3.544319	-0.659166	-1.551909
C	2.909666	-1.843329	-0.836033
H	-6.033566	-1.113335	-2.481452
H	-5.875603	0.412953	-1.640175
H	-6.214030	-1.502612	-0.059153
H	-4.745149	-2.247412	-0.652062
H	-3.663333	-1.222453	-2.961848
H	-4.119950	0.425644	-3.295159
H	-4.999827	0.337487	0.951754
H	-4.096996	-1.095261	1.369086
H	1.058671	-0.149544	-1.272642
H	0.207285	-3.320130	3.083347
H	-0.018851	-4.319327	1.663385
H	0.465736	-1.299085	1.599224
H	0.259863	-2.335495	0.192751
H	1.788493	4.047381	1.208080
H	-1.808922	-1.983490	2.474923
H	-2.034554	-2.965380	1.045081
H	2.510706	-2.541078	2.252660
H	2.306771	-3.639792	0.882740
H	-2.135498	-4.014842	3.926080
H	-3.528749	-3.744660	2.888435
H	-2.364665	-5.001753	2.487163
H	4.561680	-0.939643	-1.832284
H	2.991654	-0.497297	-2.484327

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	1.717163
F2	C19	1.331667
O3	C15	1.197628
O4	C16	1.198187
O5	C28	1.397767
O5	C20	1.344086
O6	C26	1.432739
O6	C29	1.320167
O7	C29	1.199989
N8	C16	1.396722
N8	C15	1.396664
N8	C17	1.403370
C9	H31	1.093741
C9	C11	1.530256
C9	C10	1.528920
C9	H30	1.090878
C10	H33	1.094056
C10	H32	1.090890
C10	C12	1.529993
C11	C13	1.484252
C11	H35	1.092309
C11	H34	1.094871
C12	C14	1.483947
C12	H36	1.094723
C12	H37	1.092625
C13	C15	1.488347
C13	C14	1.332565
C14	C16	1.486258
C17	C19	1.381330
C17	C18	1.389087
C18	C20	1.386244
C18	H38	1.080817
C19	C22	1.380520
C20	C24	1.397732
C21	H39	1.095315
C21	H40	1.095137
C21	C23	1.523547
C21	C25	1.523987
C22	H43	1.081019
C22	C24	1.381871
C23	C26	1.517998
C23	H42	1.094065
C23	H41	1.093356
C25	H44	1.093120
C25	C27	1.521092
C25	H45	1.095425
C26	H46	1.089753
C26	H47	1.091777
C27	H48	1.091062
C27	H49	1.090458
C27	H50	1.091120
C28	H51	1.091925
C28	H52	1.095921
C28	C29	1.522335

Total SCF energy

	Value	Units
Total Energy	-1805.18604872	Eh
Nuclear Repulsion	3110.72413838	Eh
Electronic Energy	-4915.91018710	Eh
One Electron Energy	-8658.98219695	Eh
Two Electron Energy	3743.07200985	Eh
Potential Energy	-3604.20673401	Eh
Kinetic Energy	1799.02068528	Eh
Virial Ratio	2.00342707
Dispersion correction	-0.030477400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.39543	37.06499	-1.33044
y	-44.30641	43.43605	-0.87035
z	7.64491	-7.49341	0.15150
μ [Debye]			4.05936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18604872	Eh
Final Single Point Energy	-1805.21652612
Nuclear Repulsion	3110.72413838	Eh
Dispersion correction	-0.030477400	Eh

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