flumiclorac-pentyl_CONF179_gas

Title:	flumiclorac-pentyl_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364161
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_CONF179_gas
Cl	3.915783	2.224648	0.160841
F	-0.945115	2.791652	-0.986512
O	-1.605275	-1.303015	-0.851913
O	-2.608630	2.254549	1.808039
O	2.932624	-0.052369	1.581756
O	2.317862	-2.030810	-0.039010
O	1.702189	-3.403186	1.624166
N	-1.731200	0.588920	0.468609
C	-6.083277	-1.122113	-0.025334
C	-6.206650	-0.490944	1.361585
C	-4.658251	-1.604168	-0.304954
C	-5.323980	0.751434	1.494876
C	-3.687712	-0.576426	0.149152
C	-3.981577	0.463468	0.929246
C	-2.236992	-0.537304	-0.179017
C	-2.745297	1.259122	1.158625
C	-0.389104	0.997284	0.416608
C	0.585147	0.271333	1.087024
C	-0.017927	2.104961	-0.320955
C	1.924618	0.620878	1.001560
C	3.359965	-1.893695	-2.769512
C	1.301974	2.501934	-0.388870
C	1.913250	-2.170540	-2.378130
C	2.266346	1.758231	0.265801
C	3.488605	-1.287793	-4.161707
C	1.755447	-2.877644	-1.051581
C	4.933655	-1.007675	-4.547701
C	2.664380	-1.291694	2.173820
C	2.165406	-2.372395	1.221537
H	-6.781288	-1.954455	-0.125433
H	-6.368299	-0.385240	-0.781871
H	-7.245958	-0.231875	1.568132
H	-5.912573	-1.222920	2.119582
H	-4.457595	-2.545021	0.218207
H	-4.515044	-1.820876	-1.365916
H	-5.766606	1.600433	0.963832
H	-5.237735	1.067414	2.536807
H	0.258249	-0.581641	1.666385
H	3.934430	-2.826397	-2.727397
H	3.818954	-1.220122	-2.040549
H	1.441161	-2.803866	-3.135651
H	1.336363	-1.241388	-2.359581
H	1.578649	3.374938	-0.963313
H	3.036333	-1.960846	-4.896984
H	2.910134	-0.359988	-4.207313
H	0.701704	-3.055836	-0.829515
H	2.272780	-3.840802	-1.048253
H	5.006862	-0.574092	-5.545332
H	5.399732	-0.309621	-3.850218
H	5.529344	-1.922307	-4.541781
H	1.950829	-1.215275	3.002057
H	3.608895	-1.627302	2.606109

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	1.717325
F2	C19	1.331987
O3	C15	1.199237
O4	C16	1.196366
O5	C28	1.399436
O5	C20	1.343862
O6	C26	1.434830
O6	C29	1.314877
O7	C29	1.199671
N8	C17	1.403812
N8	C16	1.397743
N8	C15	1.394140
C9	H30	1.090886
C9	C10	1.528771
C9	C11	1.530119
C9	H31	1.093877
C10	H32	1.090843
C10	H33	1.093997
C10	C12	1.529829
C11	H35	1.092296
C11	H34	1.095064
C11	C13	1.484726
C12	H36	1.094863
C12	H37	1.092200
C12	C14	1.484893
C13	C15	1.487889
C13	C14	1.332773
C14	C16	1.487975
C17	C19	1.381564
C17	C18	1.387670
C18	H38	1.081705
C18	C20	1.386964
C19	C22	1.379978
C20	C24	1.397029
C21	H39	1.096228
C21	C23	1.524076
C21	H40	1.093507
C21	C25	1.523769
C22	H43	1.081050
C22	C24	1.382643
C23	H42	1.093831
C23	C26	1.511499
C23	H41	1.094444
C25	C27	1.521718
C25	H45	1.094317
C25	H44	1.094615
C26	H47	1.093306
C26	H46	1.091531
C27	H49	1.091325
C27	H48	1.090239
C27	H50	1.091527
C28	H51	1.095888
C28	H52	1.091611
C28	C29	1.524379

Total SCF energy

	Value	Units
Total Energy	-1805.18699184	Eh
Nuclear Repulsion	3054.18547932	Eh
Electronic Energy	-4859.37247116	Eh
One Electron Energy	-8546.28530630	Eh
Two Electron Energy	3686.91283514	Eh
Potential Energy	-3604.20792992	Eh
Kinetic Energy	1799.02093808	Eh
Virial Ratio	2.00342745
Dispersion correction	-0.027760005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.96672	7.70497	-1.26175
y	-28.04325	27.46899	-0.57426
z	-20.46086	20.19094	-0.26991
μ [Debye]			3.58982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18699184	Eh
Final Single Point Energy	-1805.21475185
Nuclear Repulsion	3054.18547932	Eh
Dispersion correction	-0.027760005	Eh

Report data

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