flumiclorac-pentyl_CONF305_gas

Title:	flumiclorac-pentyl_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364124
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_CONF305_gas
Cl	3.882670	2.214454	1.024621
F	-0.916932	1.889845	2.473900
O	-1.896352	-0.911154	1.848232
O	-2.303697	1.984212	-1.644195
O	2.868341	0.986135	-1.339221
O	2.614050	-1.666855	-1.412375
O	1.766137	-1.638902	-3.486141
N	-1.729264	0.661647	0.162771
C	-6.204256	-0.746471	0.391652
C	-6.113637	-0.448110	-1.105406
C	-4.862728	-1.213984	0.958747
C	-5.125976	0.682003	-1.402827
C	-3.776061	-0.353070	0.429798
C	-3.893114	0.485774	-0.598897
C	-2.386045	-0.285886	0.952364
C	-2.590063	1.171696	-0.812135
C	-0.394718	1.050111	0.348214
C	0.555223	0.819002	-0.638787
C	-0.007507	1.652059	1.530284
C	1.881730	1.177769	-0.447387
C	1.956182	-3.404463	1.173927
C	1.306462	2.012639	1.748065
C	2.915169	-3.605004	0.001390
C	2.243104	1.779785	0.760222
C	1.768907	-1.976894	1.679306
C	2.442271	-3.091343	-1.342127
C	3.061034	-1.323417	2.147832
C	2.558074	0.406103	-2.570898
C	2.252348	-1.083626	-2.539892
H	-6.523043	0.155957	0.921376
H	-6.968405	-1.501940	0.579530
H	-5.795211	-1.351321	-1.633934
H	-7.098369	-0.190505	-1.497801
H	-4.864749	-1.192197	2.050798
H	-4.665992	-2.255420	0.684120
H	-4.883006	0.723626	-2.466905
H	-5.564770	1.655611	-1.161724
H	0.222562	0.344131	-1.551497
H	2.317630	-4.017704	2.005230
H	0.980763	-3.821370	0.903123
H	3.065707	-4.680792	-0.128275
H	3.905019	-3.197438	0.223279
H	1.594848	2.480086	2.679179
H	1.297574	-1.356503	0.915706
H	1.054943	-2.006094	2.505404
H	3.017440	-3.550091	-2.149809
H	1.391295	-3.344079	-1.507245
H	3.729503	-1.094323	1.317373
H	2.860238	-0.384923	2.663375
H	3.602628	-1.968060	2.844004
H	3.442611	0.540875	-3.197513
H	1.733203	0.915552	-3.080987

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	1.716689
F2	C19	1.331919
O3	C15	1.197221
O4	C16	1.197711
O5	C28	1.396328
O5	C20	1.343686
O6	C26	1.436527
O6	C29	1.319954
O7	C29	1.200050
N8	C17	1.402250
N8	C16	1.396985
N8	C15	1.397368
C9	H30	1.093896
C9	C10	1.529187
C9	H31	1.090851
C9	C11	1.529661
C10	H32	1.093859
C10	H33	1.090886
C10	C12	1.530062
C11	H35	1.094858
C11	H34	1.092270
C11	C13	1.483848
C12	H36	1.092259
C12	H37	1.094798
C12	C14	1.484843
C13	C15	1.486517
C13	C14	1.332507
C14	C16	1.487918
C17	C18	1.389234
C17	C19	1.381869
C18	H38	1.081298
C18	C20	1.387432
C19	C22	1.379841
C20	C24	1.396902
C21	C23	1.527978
C21	H39	1.094429
C21	C25	1.525920
C21	H40	1.094801
C22	C24	1.381070
C22	H43	1.081040
C23	H42	1.093228
C23	H41	1.093981
C23	C26	1.514106
C25	H44	1.090928
C25	C27	1.521887
C25	H45	1.092261
C26	H47	1.093476
C26	H46	1.092529
C27	H49	1.089438
C27	H48	1.090411
C27	H50	1.092494
C28	H51	1.092344
C28	H52	1.095510
C28	C29	1.521092

Total SCF energy

	Value	Units
Total Energy	-1805.18339681	Eh
Nuclear Repulsion	3120.91140136	Eh
Electronic Energy	-4926.09479817	Eh
One Electron Energy	-8679.78441691	Eh
Two Electron Energy	3753.68961873	Eh
Potential Energy	-3604.21506435	Eh
Kinetic Energy	1799.03166754	Eh
Virial Ratio	2.00341947
Dispersion correction	-0.031343485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.96524	13.84163	-1.12361
y	-31.98091	31.20813	-0.77278
z	-1.91045	1.85324	-0.05721
μ [Debye]			3.46931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18339681	Eh
Final Single Point Energy	-1805.21474029
Nuclear Repulsion	3120.91140136	Eh
Dispersion correction	-0.031343485	Eh

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