cyflufenamid_CONF91_gas

Title:	cyflufenamid_CONF91_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402361
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF91_gas
F	0.972393	-0.302563	-2.382429
F	1.437513	0.511002	2.535121
F	1.894684	-1.581767	2.741376
F	3.445502	-0.115250	2.975490
F	3.511901	-0.614383	-3.208800
O	-1.667209	-1.200409	0.941525
O	1.253571	2.320785	-0.248323
N	-0.356696	-1.385063	0.596773
N	-0.480336	0.900064	0.135518
C	-2.685033	-3.062400	-0.241241
C	-1.674923	-3.875145	-0.987833
C	-2.832246	-4.552041	-0.326272
C	-2.324768	-2.447550	1.077048
C	0.194335	-0.298282	0.232721
C	1.627740	-0.391881	-0.138678
C	2.656723	-0.493833	0.795534
C	1.942545	-0.426470	-1.481991
C	0.076663	2.135254	-0.066922
C	-0.914128	3.291645	0.000381
C	3.966570	-0.648466	0.367587
C	2.355285	-0.423157	2.265374
C	-2.349612	2.945613	-0.272605
C	3.249709	-0.579115	-1.906113
C	4.266096	-0.695910	-0.983935
C	-3.229185	2.665164	0.769388
C	-2.814810	2.853157	-1.582007
C	-4.541658	2.296167	0.510833
C	-4.126560	2.492274	-1.843003
C	-4.993676	2.210530	-0.796470
H	-3.374176	-2.475683	-0.839991
H	-0.693506	-3.985370	-0.546332
H	-1.667651	-3.805889	-2.067338
H	-2.639894	-5.136435	0.565468
H	-3.624279	-4.952086	-0.944840
H	-1.704037	-3.130132	1.667187
H	-3.223292	-2.225051	1.656280
H	-1.479533	0.841459	0.273493
H	-0.553639	4.052100	-0.693136
H	-0.812003	3.723713	1.000477
H	4.773011	-0.724516	1.081751
H	5.285416	-0.813929	-1.324613
H	-2.884803	2.736491	1.794621
H	-2.142216	3.066448	-2.404306
H	-5.211059	2.080281	1.332895
H	-4.473484	2.430788	-2.865981
H	-6.017694	1.927598	-1.000664

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	C17	1.329412
F2	C21	1.337057
F3	C21	1.334582
F4	C21	1.337028
F5	C23	1.329279
O6	C13	1.416372
O6	N8	1.367624
O7	C18	1.205172
N8	C14	1.271716
N9	C14	1.378645
N9	C18	1.370009
N9	H37	1.010379
C10	C13	1.498572
C10	C12	1.499311
C10	C11	1.496087
C10	H30	1.085199
C11	C12	1.495074
C11	H32	1.081749
C11	H31	1.081782
C12	H34	1.081656
C12	H33	1.083382
C13	H35	1.095212
C13	H36	1.091953
C14	C15	1.483694
C15	C16	1.393539
C15	C17	1.380141
C16	C21	1.502095
C16	C20	1.386632
C17	C23	1.382699
C18	C19	1.524282
C19	H38	1.090509
C19	H39	1.094214
C19	C22	1.501624
C20	H40	1.079889
C20	C24	1.385128
C22	C25	1.392139
C22	C26	1.392656
C23	C24	1.377351
C24	H41	1.081205
C25	H42	1.083877
C25	C27	1.387658
C26	C28	1.385295
C26	H43	1.083537
C27	C29	1.385891
C27	H44	1.081892
C28	C29	1.387985
C28	H45	1.081952
C29	H46	1.081831

Total SCF energy

	Value	Units
Total Energy	-1531.64780675	Eh
Nuclear Repulsion	2934.12985717	Eh
Electronic Energy	-4465.77766392	Eh
One Electron Energy	-7937.62776394	Eh
Two Electron Energy	3471.85010002	Eh
Potential Energy	-3057.49369607	Eh
Kinetic Energy	1525.84588932	Eh
Virial Ratio	2.00380243
Dispersion correction	-0.023463745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.52889	38.32207	-1.20681
y	-4.05255	4.04557	-0.00697
z	-5.92479	5.78017	-0.14462
μ [Debye]			3.08948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64780675	Eh
Final Single Point Energy	-1531.6712705
Nuclear Repulsion	2934.12985717	Eh
Dispersion correction	-0.023463745	Eh

Report data

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