cyflufenamid_CONF251_gas

Title:	cyflufenamid_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402408
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_CONF251_gas
F	1.540538	1.663556	1.421637
F	3.072084	-2.519908	-2.478956
F	1.855698	-3.184504	-0.845144
F	1.072440	-1.766098	-2.265710
F	4.171234	2.146892	1.452657
O	-1.381286	-1.580731	0.608012
O	0.894543	1.800987	-1.725614
N	-0.023636	-1.458356	0.619452
N	-0.513072	0.564996	-0.435977
C	-3.205295	-3.029883	0.924341
C	-4.104162	-3.661570	1.942457
C	-4.289460	-2.224978	1.570239
C	-1.777446	-2.765130	1.279010
C	0.359415	-0.388482	0.048161
C	1.822309	-0.167458	-0.013799
C	2.690514	-0.980425	-0.744186
C	2.352128	0.875837	0.720510
C	-0.203044	1.611798	-1.265070
C	-1.387399	2.511048	-1.599293
C	4.055754	-0.734778	-0.710475
C	2.165396	-2.116092	-1.581166
C	-2.452214	2.585517	-0.541374
C	3.710774	1.124545	0.739733
C	4.570479	0.316144	0.030253
C	-3.660016	1.910717	-0.685501
C	-2.223520	3.303597	0.630792
C	-4.618853	1.947820	0.318104
C	-3.179598	3.345874	1.631429
C	-4.380364	2.665663	1.478505
H	-3.368015	-3.320994	-0.107955
H	-3.693306	-3.887826	2.918606
H	-4.832089	-4.383798	1.598457
H	-4.000722	-1.466859	2.287383
H	-5.148016	-1.955538	0.969745
H	-1.135768	-3.594333	0.968555
H	-1.662190	-2.642768	2.362871
H	-1.472537	0.462575	-0.135884
H	-1.810381	2.146468	-2.540257
H	-0.976078	3.497863	-1.814635
H	4.738676	-1.353368	-1.273149
H	5.633115	0.514348	0.051537
H	-3.855107	1.349623	-1.591934
H	-1.285171	3.829669	0.761657
H	-5.552726	1.416894	0.189237
H	-2.987260	3.909053	2.535054
H	-5.126436	2.698108	2.261353

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	1.330699
F2	C21	1.338349
F3	C21	1.333846
F4	C21	1.336282
F5	C23	1.328713
O6	N8	1.363202
O6	C13	1.417738
O7	C18	1.205235
N8	C14	1.271901
N9	C18	1.370878
N9	C14	1.380124
N9	H37	1.010504
C10	C12	1.496820
C10	C13	1.494870
C10	H30	1.084831
C10	C11	1.497849
C11	C12	1.495553
C11	H32	1.081585
C11	H31	1.082987
C12	H33	1.082779
C12	H34	1.081808
C13	H36	1.096819
C13	H35	1.093486
C14	C15	1.480794
C15	C16	1.395765
C15	C17	1.381442
C16	C20	1.387573
C16	C21	1.505332
C17	C23	1.381356
C18	C19	1.524156
C19	C22	1.502854
C19	H38	1.094187
C19	H39	1.090578
C20	C24	1.384939
C20	H40	1.079647
C22	C25	1.391012
C22	C26	1.393525
C23	C24	1.376941
C24	H41	1.081172
C25	H42	1.083747
C25	C27	1.388513
C26	C28	1.384611
C26	H43	1.083686
C27	C29	1.385174
C27	H44	1.081946
C28	H45	1.081990
C28	C29	1.388493
C29	H46	1.081909

Total SCF energy

	Value	Units
Total Energy	-1531.64720931	Eh
Nuclear Repulsion	2917.46793859	Eh
Electronic Energy	-4449.11514791	Eh
One Electron Energy	-7904.21783413	Eh
Two Electron Energy	3455.10268622	Eh
Potential Energy	-3057.48689644	Eh
Kinetic Energy	1525.83968712	Eh
Virial Ratio	2.00380612
Dispersion correction	-0.023389857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.27935	44.07329	-1.20607
y	0.99267	-0.92300	0.06967
z	11.55760	-11.07508	0.48251
μ [Debye]			3.30656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64720931	Eh
Final Single Point Energy	-1531.67059917
Nuclear Repulsion	2917.46793859	Eh
Dispersion correction	-0.023389857	Eh

Report data

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