flumiclorac-pentyl_CONF69_gas

Title:	flumiclorac-pentyl_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364064
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_CONF69_gas
Cl	4.022687	2.916936	1.267389
F	-0.997083	3.185981	1.207377
O	-1.242416	1.210688	-2.560240
O	-2.066503	0.339650	1.833815
O	3.554268	0.629471	-0.357206
O	2.864962	-1.763910	0.537370
O	3.642885	-2.802966	-1.293295
N	-1.290926	0.903916	-0.269828
C	-5.607246	0.058836	-1.935248
C	-5.604330	-0.884624	-0.731879
C	-4.205138	0.245146	-2.518903
C	-4.750218	-0.339353	0.413370
C	-3.228368	0.429028	-1.416167
C	-3.470562	0.179743	-0.129872
C	-1.824761	0.901198	-1.559978
C	-2.242578	0.468653	0.656723
C	-0.017480	1.382987	0.074280
C	1.129619	0.719092	-0.338536
C	0.102307	2.527738	0.839628
C	2.388006	1.186384	0.009452
C	0.146056	-3.029244	0.668931
C	1.339858	3.001034	1.222415
C	1.460621	-3.796412	0.733762
C	2.475293	2.332234	0.805106
C	-1.025659	-3.929930	0.297823
C	2.645926	-2.994127	1.239089
C	-2.333574	-3.166832	0.160657
C	3.586822	-0.424750	-1.273565
C	3.370706	-1.808709	-0.679675
H	-6.280430	-0.317423	-2.706799
H	-6.000908	1.032430	-1.629423
H	-6.624446	-1.054986	-0.384723
H	-5.212239	-1.859624	-1.036819
H	-3.914782	-0.625508	-3.116247
H	-4.172457	1.096031	-3.203001
H	-5.272487	0.466688	0.939281
H	-4.559380	-1.107954	1.165199
H	1.005393	-0.176729	-0.929109
H	0.218988	-2.221948	-0.066251
H	-0.056092	-2.539574	1.627251
H	1.689807	-4.232134	-0.240350
H	1.351816	-4.640358	1.423424
H	1.418803	3.892124	1.829214
H	-0.803759	-4.447018	-0.640498
H	-1.135054	-4.712875	1.054152
H	2.480101	-2.678758	2.269001
H	3.555135	-3.598921	1.209270
H	-2.578612	-2.639092	1.084062
H	-2.274355	-2.425024	-0.637965
H	-3.164819	-3.832886	-0.072747
H	4.584716	-0.417363	-1.713888
H	2.881668	-0.284140	-2.102562

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	1.717559
F2	C19	1.333110
O3	C15	1.198096
O4	C16	1.197159
O5	C28	1.397196
O5	C20	1.343413
O6	C29	1.318705
O6	C26	1.433116
O7	C29	1.199649
N8	C16	1.397710
N8	C15	1.396236
N8	C17	1.403419
C9	H31	1.093793
C9	C11	1.530121
C9	C10	1.529125
C9	H30	1.090889
C10	H33	1.094234
C10	H32	1.090952
C10	C12	1.529190
C11	C13	1.484560
C11	H35	1.092274
C11	H34	1.095064
C12	H37	1.091977
C12	H36	1.095011
C12	C14	1.483945
C13	C15	1.487864
C13	C14	1.332425
C14	C16	1.486656
C17	C19	1.382231
C17	C18	1.388168
C18	C20	1.386721
C18	H38	1.080141
C19	C22	1.379155
C20	C24	1.397733
C21	C23	1.523427
C21	H39	1.094321
C21	H40	1.094997
C21	C25	1.523769
C22	H43	1.080962
C22	C24	1.382264
C23	H42	1.095316
C23	C26	1.517882
C23	H41	1.091455
C25	H44	1.094105
C25	C27	1.520452
C25	H45	1.094077
C26	H46	1.089805
C26	H47	1.092395
C27	H50	1.090447
C27	H48	1.091435
C27	H49	1.091597
C28	H52	1.097383
C28	H51	1.090748
C28	C29	1.521432

Total SCF energy

	Value	Units
Total Energy	-1805.18440180	Eh
Nuclear Repulsion	3104.69764159	Eh
Electronic Energy	-4909.88204339	Eh
One Electron Energy	-8647.02662349	Eh
Two Electron Energy	3737.14458009	Eh
Potential Energy	-3604.21085251	Eh
Kinetic Energy	1799.02645071	Eh
Virial Ratio	2.00342294
Dispersion correction	-0.031069327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.86492	33.37053	-1.49440
y	-42.71118	41.85027	-0.86091
z	-7.77645	7.69683	-0.07961
μ [Debye]			4.38836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.1844018	Eh
Final Single Point Energy	-1805.21547113
Nuclear Repulsion	3104.69764159	Eh
Dispersion correction	-0.031069327	Eh

Report data

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