flumiclorac-pentyl_CONF46_gas

Title:	flumiclorac-pentyl_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364085
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_CONF46_gas
Cl	3.756443	-0.253267	-2.523732
F	-1.065675	1.149594	-2.678359
O	-2.851263	-1.315743	-2.250492
O	-1.427362	0.711693	1.573077
O	2.866661	-1.739895	-0.251113
O	3.128068	-0.155521	1.866116
O	1.880581	-1.531639	3.132541
N	-1.762706	-0.319903	-0.469771
C	-6.294385	-0.793854	0.679572
C	-5.965022	0.462946	1.485410
C	-5.458944	-0.885515	-0.599467
C	-4.505167	0.480667	1.942942
C	-4.048456	-0.535980	-0.296663
C	-3.629676	0.053525	0.822629
C	-2.874840	-0.795770	-1.173249
C	-2.153671	0.219957	0.756340
C	-0.448562	-0.321951	-0.961840
C	0.543671	-1.059983	-0.327974
C	-0.124421	0.421897	-2.080353
C	1.849653	-1.051800	-0.798139
C	1.746156	2.339226	1.069435
C	1.162045	0.432673	-2.580194
C	1.831502	1.817448	2.501183
C	2.144028	-0.295111	-1.935717
C	2.955187	3.143574	0.606624
C	3.029530	0.933756	2.794604
C	2.803923	3.650695	-0.820325
C	2.682717	-2.301649	1.017147
C	2.492603	-1.280145	2.132329
H	-6.106957	-1.678338	1.295493
H	-7.356097	-0.811318	0.428969
H	-6.158711	1.346553	0.870315
H	-6.624187	0.537678	2.351483
H	-5.516727	-1.883605	-1.039515
H	-5.843264	-0.202907	-1.364592
H	-4.213343	1.472667	2.295451
H	-4.356412	-0.190752	2.795167
H	0.261693	-1.634536	0.543580
H	0.848627	2.958783	0.990828
H	1.581306	1.505388	0.383453
H	0.912422	1.282451	2.744887
H	1.889384	2.660116	3.198535
H	1.399790	1.021381	-3.455250
H	3.115252	3.988212	1.284728
H	3.859674	2.532027	0.662466
H	3.964765	1.479498	2.674372
H	2.987826	0.555088	3.817124
H	2.713489	2.817972	-1.519552
H	1.913751	4.272225	-0.930909
H	3.663871	4.245840	-1.128070
H	3.593050	-2.868053	1.226073
H	1.851972	-3.013336	1.050289

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	1.716798
F2	C19	1.331583
O3	C15	1.196403
O4	C16	1.198494
O5	C28	1.399245
O5	C20	1.344253
O6	C26	1.434686
O6	C29	1.318888
O7	C29	1.199268
N8	C15	1.399347
N8	C17	1.403250
N8	C16	1.395583
C9	H31	1.091027
C9	H30	1.093983
C9	C11	1.530459
C9	C10	1.528856
C10	H33	1.090947
C10	C12	1.529976
C10	H32	1.093901
C11	H35	1.095021
C11	H34	1.092321
C11	C13	1.484366
C12	H37	1.095089
C12	H36	1.092469
C12	C14	1.484600
C13	C15	1.487706
C13	C14	1.332557
C14	C16	1.486837
C17	C18	1.389606
C17	C19	1.381828
C18	H38	1.081309
C18	C20	1.388060
C19	C22	1.380200
C20	C24	1.397612
C21	C23	1.526250
C21	H40	1.092260
C21	C25	1.524115
C21	H39	1.093430
C22	H43	1.081121
C22	C24	1.381778
C23	H42	1.095326
C23	C26	1.517326
C23	H41	1.091019
C25	H45	1.093254
C25	C27	1.521919
C25	H44	1.094924
C26	H47	1.091181
C26	H46	1.089474
C27	H50	1.090145
C27	H48	1.091111
C27	H49	1.091299
C28	H51	1.092323
C28	H52	1.094410
C28	C29	1.524219

Total SCF energy

	Value	Units
Total Energy	-1805.18530119	Eh
Nuclear Repulsion	3131.99038480	Eh
Electronic Energy	-4937.17568598	Eh
One Electron Energy	-8702.11567354	Eh
Two Electron Energy	3764.93998755	Eh
Potential Energy	-3604.20287153	Eh
Kinetic Energy	1799.01757035	Eh
Virial Ratio	2.00342839
Dispersion correction	-0.031585514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.30741	13.22331	-1.08410
y	17.42586	-17.21296	0.21290
z	24.44851	-23.71757	0.73094
μ [Debye]			3.36717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18530119	Eh
Final Single Point Energy	-1805.2168867
Nuclear Repulsion	3131.9903848	Eh
Dispersion correction	-0.031585514	Eh

Report data

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