flumiclorac-pentyl_CONF260_gas

Title:	flumiclorac-pentyl_CONF260_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364138
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_CONF260_gas
Cl	3.891092	2.453660	0.876039
F	-0.968430	2.918529	-0.335989
O	-2.675277	1.933464	2.205705
O	-1.395689	-1.146208	-0.896244
O	3.010724	-0.074723	1.876289
O	2.707637	-1.750636	-0.141677
O	1.891058	-3.375899	1.170388
N	-1.656790	0.489748	0.715499
C	-6.305147	-0.072156	0.338263
C	-5.855103	-1.486018	-0.030154
C	-5.344249	0.591451	1.326773
C	-4.486973	-1.490252	-0.715952
C	-3.945084	0.337976	0.901693
C	-3.569862	-0.567446	-0.001007
C	-2.739594	1.056938	1.394005
C	-2.093365	-0.498127	-0.167869
C	-0.336751	0.961750	0.783380
C	0.662114	0.190198	1.359372
C	-0.013855	2.192736	0.245990
C	1.978993	0.626705	1.376540
C	2.235162	-2.129411	-3.838414
C	1.279396	2.671821	0.288577
C	2.665816	-1.526447	-2.507047
C	2.270883	1.886390	0.847401
C	2.633851	-1.265950	-5.028906
C	2.265337	-2.401944	-1.340236
C	2.199884	-1.857369	-6.361674
C	2.809178	-1.423213	2.191373
C	2.404547	-2.303232	1.014199
H	-6.364062	0.537068	-0.568430
H	-7.310961	-0.096044	0.759934
H	-5.803836	-2.095362	0.876683
H	-6.594138	-1.958230	-0.678952
H	-5.528335	1.665847	1.396540
H	-5.494094	0.199825	2.338055
H	-4.064420	-2.496976	-0.747472
H	-4.574638	-1.173958	-1.760518
H	0.374925	-0.763763	1.780556
H	1.149728	-2.273422	-3.842328
H	2.673743	-3.126649	-3.953629
H	2.213374	-0.538318	-2.386571
H	3.749704	-1.379768	-2.501285
H	1.516068	3.640515	-0.128832
H	2.200658	-0.268343	-4.911966
H	3.718793	-1.124958	-5.026090
H	1.180928	-2.530363	-1.301481
H	2.720400	-3.393198	-1.411638
H	1.116129	-1.974945	-6.408380
H	2.497747	-1.222844	-7.196477
H	2.642924	-2.841485	-6.523017
H	2.072013	-1.564047	2.989228
H	3.763549	-1.785492	2.579012

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	1.716885
F2	C19	1.332925
O3	C15	1.196366
O4	C16	1.198871
O5	C28	1.399401
O5	C20	1.343957
O6	C26	1.434007
O6	C29	1.316539
O7	C29	1.199450
N8	C17	1.403530
N8	C15	1.398048
N8	C16	1.395290
C9	C11	1.529984
C9	H30	1.093946
C9	C10	1.528815
C9	H31	1.090889
C10	H33	1.090915
C10	H32	1.093747
C10	C12	1.530398
C11	H34	1.092283
C11	H35	1.094767
C11	C13	1.484118
C12	H37	1.094918
C12	H36	1.092263
C12	C14	1.484523
C13	C15	1.487442
C13	C14	1.332459
C14	C16	1.487512
C17	C19	1.381440
C17	C18	1.387368
C18	H38	1.081626
C18	C20	1.387445
C19	C22	1.379795
C20	C24	1.397138
C21	C23	1.523669
C21	H40	1.095496
C21	C25	1.523742
C21	H39	1.094953
C22	H43	1.081024
C22	C24	1.382835
C23	C26	1.512721
C23	H42	1.093783
C23	H41	1.093443
C25	H45	1.094068
C25	H44	1.093870
C25	C27	1.521307
C26	H46	1.092674
C26	H47	1.093053
C27	H50	1.091238
C27	H49	1.090064
C27	H48	1.091114
C28	C29	1.524434
C28	H52	1.091941
C28	H51	1.095363

Total SCF energy

	Value	Units
Total Energy	-1805.18684835	Eh
Nuclear Repulsion	3020.78686273	Eh
Electronic Energy	-4825.97371109	Eh
One Electron Energy	-8479.53837492	Eh
Two Electron Energy	3653.56466383	Eh
Potential Energy	-3604.21219534	Eh
Kinetic Energy	1799.02534699	Eh
Virial Ratio	2.00342491
Dispersion correction	-0.026518839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.91190	14.78478	-1.12712
y	-29.78230	29.26078	-0.52152
z	-33.79012	33.21721	-0.57291
μ [Debye]			3.47641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18684835	Eh
Final Single Point Energy	-1805.21336719
Nuclear Repulsion	3020.78686273	Eh
Dispersion correction	-0.026518839	Eh

Report data

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