cyflufenamid_CONF286_gas

Title:	cyflufenamid_CONF286_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402394
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_CONF286_gas
F	1.716974	1.341927	1.657619
F	1.840127	-3.141157	-1.336260
F	1.077065	-1.468241	-2.455692
F	3.047490	-2.221903	-2.853399
F	4.381101	1.626546	1.811337
O	-1.359104	-1.522317	0.551544
O	1.134627	1.871269	-1.556786
N	0.006509	-1.489697	0.551793
N	-0.371228	0.591107	-0.432624
C	-3.309914	-2.684094	1.155394
C	-4.184617	-3.086142	2.303762
C	-4.215662	-1.679642	1.797247
C	-1.832878	-2.581504	1.365500
C	0.447580	-0.423638	0.015211
C	1.922004	-0.274948	-0.024481
C	2.751077	-1.017299	-0.863564
C	2.497678	0.612526	0.863912
C	0.011006	1.685792	-1.161334
C	-1.112469	2.671461	-1.467237
C	4.128026	-0.870842	-0.777986
C	2.171865	-1.966627	-1.875342
C	-2.378846	2.495668	-0.680360
C	3.869244	0.762052	0.940774
C	4.690947	0.014415	0.126082
C	-3.457080	1.790845	-1.207165
C	-2.475785	2.991136	0.618382
C	-4.603971	1.581337	-0.454856
C	-3.620187	2.784908	1.371512
C	-4.687954	2.077689	0.836512
H	-3.605139	-3.045062	0.176018
H	-3.717505	-3.275054	3.262358
H	-5.028913	-3.729858	2.097179
H	-3.765508	-0.902858	2.402470
H	-5.082173	-1.349112	1.240436
H	-1.327979	-3.512748	1.092400
H	-1.606666	-2.377672	2.419140
H	-1.346540	0.494901	-0.185329
H	-1.311066	2.595209	-2.539783
H	-0.692725	3.667438	-1.314306
H	4.781792	-1.438485	-1.423438
H	5.763453	0.133384	0.193008
H	-3.397806	1.397935	-2.215356
H	-1.643380	3.538462	1.044981
H	-5.432595	1.031200	-0.880812
H	-3.679388	3.177399	2.378141
H	-5.581693	1.916096	1.424608

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	1.330975
F2	C21	1.334234
F3	C21	1.335583
F4	C21	1.337341
F5	C23	1.329371
O6	C13	1.417344
O6	N8	1.366003
O7	C18	1.205532
N8	C14	1.272378
N9	C18	1.369473
N9	C14	1.378662
N9	H37	1.010764
C10	C12	1.497090
C10	C13	1.495428
C10	H30	1.084727
C10	C11	1.498498
C11	C12	1.495247
C11	H32	1.081611
C11	H31	1.082953
C12	H33	1.082740
C12	H34	1.081725
C13	H35	1.093948
C13	H36	1.096757
C14	C15	1.482434
C15	C16	1.393739
C15	C17	1.381395
C16	C20	1.387358
C16	C21	1.503464
C17	C23	1.381832
C18	C19	1.525554
C19	H39	1.091578
C19	H38	1.093440
C19	C22	1.501263
C20	C24	1.384882
C20	H40	1.079924
C22	C26	1.393419
C22	C25	1.391721
C23	C24	1.377636
C24	H41	1.081158
C25	H42	1.083670
C25	C27	1.387523
C26	H43	1.083721
C26	C28	1.385421
C27	H44	1.081992
C27	C29	1.386019
C28	H45	1.082061
C28	C29	1.387988
C29	H46	1.082007

Total SCF energy

	Value	Units
Total Energy	-1531.64767772	Eh
Nuclear Repulsion	2926.70025482	Eh
Electronic Energy	-4458.34793253	Eh
One Electron Energy	-7922.63592378	Eh
Two Electron Energy	3464.28799125	Eh
Potential Energy	-3057.48070652	Eh
Kinetic Energy	1525.83302880	Eh
Virial Ratio	2.00381080
Dispersion correction	-0.024186722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.21289	44.94893	-1.26396
y	2.64955	-2.53763	0.11192
z	12.38450	-11.91331	0.47119
μ [Debye]			3.44050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64767772	Eh
Final Single Point Energy	-1531.67186444
Nuclear Repulsion	2926.70025482	Eh
Dispersion correction	-0.024186722	Eh

Report data

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