flumiclorac-pentyl_CONF152_gas

Title:	flumiclorac-pentyl_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364175
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_CONF152_gas
Cl	4.020542	2.127899	0.504376
F	-0.664211	2.338728	-1.303787
O	-2.556857	2.399104	1.317159
O	-1.485330	-1.598599	-0.585685
O	2.857882	0.143807	2.230352
O	3.375017	-1.484729	0.237647
O	2.383353	-3.227437	1.254391
N	-1.632648	0.472285	0.434470
C	-6.296551	0.219414	-0.076730
C	-5.980100	-1.272032	0.040192
C	-5.314016	1.075603	0.724481
C	-4.592799	-1.605723	-0.513716
C	-3.931918	0.585120	0.495485
C	-3.616054	-0.586726	-0.054128
C	-2.679476	1.316813	0.822300
C	-2.135169	-0.698060	-0.134134
C	-0.278461	0.845199	0.458095
C	0.611393	0.275121	1.357681
C	0.181047	1.812095	-0.417732
C	1.944699	0.658170	1.381273
C	1.837860	-2.172292	-3.143313
C	1.495060	2.230889	-0.399586
C	1.925108	-1.701429	-1.696454
C	2.374118	1.647185	0.495147
C	0.472771	-1.922437	-3.779802
C	3.258696	-2.059995	-1.069601
C	0.092768	-0.450850	-3.869958
C	2.789452	-1.231225	2.500882
C	2.811973	-2.108460	1.256494
H	-6.255312	0.516372	-1.128680
H	-7.315697	0.414216	0.259972
H	-6.028527	-1.569224	1.091699
H	-6.736814	-1.858854	-0.482232
H	-5.391741	2.129837	0.449711
H	-5.542616	1.031012	1.794295
H	-4.274393	-2.604166	-0.205873
H	-4.605141	-1.624550	-1.608352
H	0.235605	-0.470957	2.045168
H	2.056464	-3.243808	-3.189854
H	2.612800	-1.678028	-3.740024
H	1.109938	-2.144342	-1.120470
H	1.794214	-0.617389	-1.643729
H	1.834549	2.990287	-1.089941
H	0.471195	-2.356741	-4.782880
H	-0.291377	-2.458680	-3.211336
H	3.401586	-3.141587	-1.025633
H	4.084046	-1.628698	-1.636548
H	-0.041293	-0.003974	-2.885409
H	0.856450	0.126859	-4.394644
H	-0.845032	-0.320770	-4.410474
H	1.911781	-1.507881	3.093328
H	3.665283	-1.463659	3.110812

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	1.715192
F2	C19	1.333003
O3	C15	1.196359
O4	C16	1.198816
O5	C28	1.403062
O5	C20	1.348854
O6	C29	1.320647
O6	C26	1.432955
O7	C29	1.198261
N8	C17	1.404794
N8	C15	1.399817
N8	C16	1.394828
C9	H30	1.093839
C9	H31	1.090860
C9	C11	1.529828
C9	C10	1.529125
C10	C12	1.530610
C10	H32	1.093771
C10	H33	1.090827
C11	C13	1.484321
C11	H35	1.094874
C11	H34	1.092222
C12	H36	1.092263
C12	C14	1.484455
C12	H37	1.094867
C13	C15	1.486874
C13	C14	1.332317
C14	C16	1.487218
C17	C19	1.383152
C17	C18	1.387834
C18	H38	1.081891
C18	C20	1.387439
C19	C22	1.379256
C20	C24	1.395626
C21	C23	1.524049
C21	C25	1.526766
C21	H40	1.095853
C21	H39	1.094578
C22	H43	1.080985
C22	C24	1.383474
C23	H41	1.091985
C23	C26	1.516566
C23	H42	1.093186
C25	H44	1.093064
C25	H45	1.092992
C25	C27	1.522530
C26	H47	1.090252
C26	H46	1.091875
C27	H48	1.089499
C27	H50	1.090205
C27	H49	1.091904
C28	H51	1.094457
C28	H52	1.092300
C28	C29	1.522679

Total SCF energy

	Value	Units
Total Energy	-1805.18229761	Eh
Nuclear Repulsion	3135.91923349	Eh
Electronic Energy	-4941.10153110	Eh
One Electron Energy	-8709.90750301	Eh
Two Electron Energy	3768.80597191	Eh
Potential Energy	-3604.20813124	Eh
Kinetic Energy	1799.02583363	Eh
Virial Ratio	2.00342211
Dispersion correction	-0.031495830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.48906	24.17264	-1.31642
y	-24.44436	24.05188	-0.39247
z	-21.57807	21.29196	-0.28612
μ [Debye]			3.56656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18229761	Eh
Final Single Point Energy	-1805.21379344
Nuclear Repulsion	3135.91923349	Eh
Dispersion correction	-0.031495830	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License