Flometoquin_CONF235_gas

Title:	Flometoquin_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348834
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Flometoquin_CONF235_gas
F	6.038622	-0.960622	1.822975
F	6.552245	-1.185828	-0.240040
F	7.194301	0.565337	0.844376
O	-1.780502	2.086338	0.184557
O	0.505172	-2.340433	-0.899288
O	-0.666902	3.715623	-0.632380
O	5.111805	0.408794	0.332494
O	-2.498815	3.025370	-1.740348
N	-4.670886	-0.867092	0.181888
C	-2.367159	-0.192171	-0.099594
C	-3.384756	-1.166858	-0.082014
C	-4.069515	1.444602	0.462907
C	-5.005568	0.367046	0.444955
C	-2.771453	1.130842	0.167928
C	-1.035433	-0.570590	-0.370895
C	-1.754992	-2.888300	-0.621714
C	-3.041249	-2.508223	-0.358168
C	-0.748411	-1.885349	-0.614059
C	-6.454268	0.598188	0.779747
C	-4.498477	2.847611	0.770467
C	-1.396408	-4.312888	-0.915120
C	-6.714245	0.455193	2.278969
C	1.609082	-1.611247	-0.568563
C	2.505412	-1.295784	-1.578563
C	1.875060	-1.246459	0.744569
C	-1.727801	2.956985	-0.831753
C	3.686888	-0.640614	-1.274063
C	3.051067	-0.580424	1.047450
C	3.953054	-0.290279	0.038298
C	-0.439654	4.734953	-1.598451
C	6.201034	-0.293616	0.684966
H	-0.252619	0.175794	-0.378102
H	-3.839808	-3.239166	-0.348608
H	-6.787175	1.577620	0.431606
H	-7.041622	-0.145472	0.241151
H	-4.879889	3.344873	-0.123301
H	-5.285936	2.869448	1.521091
H	-3.678173	3.449543	1.157759
H	-2.279146	-4.947573	-0.861672
H	-0.966137	-4.422303	-1.911527
H	-0.661667	-4.699500	-0.207833
H	-6.438784	-0.542794	2.618354
H	-6.137168	1.172718	2.864293
H	-7.768068	0.611027	2.509827
H	2.280812	-1.577227	-2.598611
H	1.172265	-1.481372	1.532833
H	4.390766	-0.390914	-2.056421
H	3.256537	-0.286574	2.067903
H	-0.298420	4.319154	-2.595891
H	0.468278	5.241617	-1.284406
H	-1.263232	5.448504	-1.628022

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C31	1.329037
F2	C31	1.332302
F3	C31	1.322797
O4	C26	1.339287
O4	C14	1.376675
O5	C23	1.363711
O5	C18	1.363792
O6	C30	1.422662
O6	C26	1.319389
O7	C31	1.343144
O7	C29	1.384904
O8	C26	1.193601
N9	C11	1.346712
N9	C13	1.305493
C10	C11	1.409194
C10	C14	1.409037
C10	C15	1.410780
C11	C17	1.411920
C12	C20	1.499012
C12	C14	1.367634
C12	C13	1.427461
C13	C19	1.504741
C15	H32	1.081637
C15	C18	1.367517
C16	C21	1.498039
C16	C17	1.366884
C16	C18	1.420977
C17	H33	1.082620
C19	H34	1.091474
C19	C22	1.528300
C19	H35	1.090000
C20	H37	1.088120
C20	H38	1.088676
C20	H36	1.091589
C21	H39	1.088535
C21	H40	1.090840
C21	H41	1.090673
C22	H42	1.089513
C22	H43	1.091084
C22	H44	1.090010
C23	C25	1.388571
C23	C24	1.386732
C24	H45	1.081736
C24	C27	1.384866
C25	C28	1.385039
C25	H46	1.081880
C27	H47	1.081609
C27	C29	1.384150
C28	H48	1.081615
C28	C29	1.384252
C30	H51	1.090096
C30	H49	1.089827
C30	H50	1.086128

Total SCF energy

	Value	Units
Total Energy	-1581.00197082	Eh
Nuclear Repulsion	3049.23003700	Eh
Electronic Energy	-4630.23200782	Eh
One Electron Energy	-8227.21016278	Eh
Two Electron Energy	3596.97815495	Eh
Potential Energy	-3155.83441591	Eh
Kinetic Energy	1574.83244509	Eh
Virial Ratio	2.00391758
Dispersion correction	-0.024355214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.66809	61.44076	-0.22733
y	7.07659	-6.38065	0.69595
z	-0.94011	0.92625	-0.01386
μ [Debye]			1.86127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00197082	Eh
Final Single Point Energy	-1581.02632604
Nuclear Repulsion	3049.230037	Eh
Dispersion correction	-0.024355214	Eh

Report data

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