flumiclorac-pentyl_CONF289_gas

Title:	flumiclorac-pentyl_CONF289_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364131
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_CONF289_gas
Cl	4.031647	-0.254077	-2.376538
F	-0.715335	1.406163	-2.397442
O	-2.304082	-2.343239	-1.554700
O	-1.545462	1.486507	0.789436
O	2.991731	-2.076042	-0.430494
O	2.835569	-0.571417	1.710637
O	1.887880	-2.193035	2.940547
N	-1.555452	-0.414756	-0.523680
C	-6.177418	-0.769625	0.257776
C	-5.757710	-0.043942	1.536722
C	-5.066553	-1.677687	-0.274571
C	-4.552968	0.869681	1.302989
C	-3.765910	-0.966417	-0.201202
C	-3.543027	0.155183	0.482971
C	-2.502782	-1.382603	-0.868940
C	-2.120449	0.551414	0.307896
C	-0.226169	-0.392549	-0.975021
C	0.702680	-1.296910	-0.479030
C	0.174135	0.538687	-1.914759
C	2.025737	-1.263748	-0.894650
C	1.620582	2.909147	2.350689
C	1.480295	0.583930	-2.358541
C	2.300268	1.742954	1.643780
C	2.399405	-0.315447	-1.849321
C	1.694247	4.219424	1.571123
C	2.311598	0.499215	2.506985
C	1.068073	4.149957	0.183985
C	2.782005	-2.733725	0.788564
C	2.445229	-1.806315	1.951580
H	-7.079371	-1.356450	0.437025
H	-6.434556	-0.031605	-0.507446
H	-6.592498	0.538025	1.929590
H	-5.504264	-0.780958	2.304155
H	-5.006054	-2.602396	0.308636
H	-5.270783	-1.990074	-1.301168
H	-4.854714	1.786429	0.785809
H	-4.113568	1.195165	2.248527
H	0.359454	-2.018465	0.250573
H	2.072742	3.059235	3.336690
H	0.571076	2.655134	2.527170
H	3.323894	2.012161	1.366292
H	1.768701	1.515964	0.716258
H	1.779789	1.318300	-3.093234
H	1.193659	4.996487	2.154302
H	2.739085	4.533825	1.486822
H	2.934630	0.626480	3.395746
H	1.301531	0.251232	2.842046
H	1.635189	3.502640	-0.486310
H	0.050132	3.760967	0.227129
H	1.031123	5.137159	-0.277370
H	3.713949	-3.257589	1.010451
H	1.998073	-3.496220	0.726980

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	1.716373
F2	C19	1.332912
O3	C15	1.196900
O4	C16	1.198703
O5	C28	1.400941
O5	C20	1.344770
O6	C26	1.433516
O6	C29	1.317343
O7	C29	1.199269
N8	C17	1.403993
N8	C15	1.397629
N8	C16	1.394355
C9	C10	1.529207
C9	C11	1.530356
C9	H30	1.090877
C9	H31	1.093782
C10	C12	1.529948
C10	H32	1.090826
C10	H33	1.093792
C11	H34	1.094933
C11	C13	1.484237
C11	H35	1.092336
C12	H36	1.094967
C12	H37	1.092270
C12	C14	1.484223
C13	C15	1.488146
C13	C14	1.332575
C14	C16	1.487070
C17	C18	1.388033
C17	C19	1.382227
C18	H38	1.082020
C18	C20	1.387198
C19	C22	1.380233
C20	C24	1.396531
C21	C25	1.526426
C21	H39	1.095068
C21	C23	1.523712
C21	H40	1.094135
C22	H43	1.081097
C22	C24	1.383093
C23	H41	1.094204
C23	H42	1.092879
C23	C26	1.513981
C25	H44	1.092938
C25	C27	1.523506
C25	H45	1.094368
C26	H47	1.092702
C26	H46	1.092823
C27	H50	1.090313
C27	H48	1.090842
C27	H49	1.090586
C28	H51	1.091873
C28	H52	1.095327
C28	C29	1.525160

Total SCF energy

	Value	Units
Total Energy	-1805.18345647	Eh
Nuclear Repulsion	3121.59936123	Eh
Electronic Energy	-4926.78281770	Eh
One Electron Energy	-8681.04836942	Eh
Two Electron Energy	3754.26555172	Eh
Potential Energy	-3604.20176678	Eh
Kinetic Energy	1799.01831031	Eh
Virial Ratio	2.00342695
Dispersion correction	-0.030494835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.86519	20.59145	-1.27374
y	19.66561	-19.38430	0.28131
z	26.39077	-25.87773	0.51304
μ [Debye]			3.56284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18345647	Eh
Final Single Point Energy	-1805.21395131
Nuclear Repulsion	3121.59936123	Eh
Dispersion correction	-0.030494835	Eh

Report data

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