cyflufenamid_CONF169_gas

Title:	cyflufenamid_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402427
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_CONF169_gas
F	0.863973	0.325092	-2.209401
F	1.855914	-0.309946	2.684532
F	2.282259	-2.361444	2.184554
F	3.881865	-1.030137	2.697358
F	3.309789	0.393347	-3.316341
O	-1.394629	-1.597880	1.006807
O	1.243400	2.271042	0.490659
N	-0.121030	-1.633555	0.505449
N	-0.379661	0.680551	0.583290
C	-2.440760	-2.900495	-0.750250
C	-3.774383	-3.463601	-1.135929
C	-3.506736	-1.999731	-1.290619
C	-2.074487	-2.802169	0.700934
C	0.355560	-0.462476	0.358888
C	1.744047	-0.380249	-0.156235
C	2.865203	-0.712890	0.603151
C	1.922325	-0.004615	-1.473432
C	0.082328	1.970166	0.606664
C	-1.010534	3.007785	0.837530
C	4.127101	-0.668754	0.029750
C	2.716437	-1.108098	2.045995
C	-2.369383	2.628785	0.316973
C	3.181651	0.036508	-2.042284
C	4.288974	-0.296125	-1.294196
C	-2.592060	2.549651	-1.056924
C	-3.413252	2.313733	1.180277
C	-3.826677	2.166611	-1.552506
C	-4.652698	1.927399	0.686301
C	-4.861790	1.852444	-0.681146
H	-1.611518	-3.120565	-1.413564
H	-4.444196	-3.779487	-0.345193
H	-3.831803	-4.077226	-2.024873
H	-3.989575	-1.310373	-0.608167
H	-3.377908	-1.602105	-2.288329
H	-1.468302	-3.657286	1.013595
H	-2.972514	-2.777951	1.322635
H	-1.369761	0.525206	0.714356
H	-0.660896	3.935768	0.383508
H	-1.054816	3.194473	1.914791
H	5.002837	-0.916610	0.610544
H	5.270482	-0.256814	-1.745821
H	-1.787465	2.784639	-1.743860
H	-3.257999	2.370555	2.251334
H	-3.982895	2.111952	-2.621766
H	-5.454786	1.690178	1.372704
H	-5.826827	1.554042	-1.068865

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	1.330589
F2	C21	1.336142
F3	C21	1.333636
F4	C21	1.337376
F5	C23	1.329276
O6	C13	1.416361
O6	N8	1.369192
O7	C18	1.205019
N8	C14	1.272810
N9	H37	1.010746
N9	C18	1.370068
N9	C14	1.377468
C10	C13	1.499920
C10	C12	1.496556
C10	H30	1.084462
C10	C11	1.498128
C11	C12	1.496155
C11	H32	1.081690
C11	H31	1.083373
C12	H33	1.083554
C12	H34	1.081725
C13	H35	1.093820
C13	H36	1.092498
C14	C15	1.483243
C15	C16	1.394384
C15	C17	1.381265
C16	C21	1.503369
C16	C20	1.386767
C17	C23	1.382456
C18	C19	1.524565
C19	H39	1.094214
C19	H38	1.090658
C19	C22	1.503693
C20	C24	1.384878
C20	H40	1.079661
C22	C26	1.390760
C22	C25	1.394073
C23	C24	1.377115
C24	H41	1.081142
C25	C27	1.384413
C25	H42	1.083731
C26	H43	1.083741
C26	C28	1.389062
C27	C29	1.389039
C27	H44	1.081993
C28	C29	1.385370
C28	H45	1.082020
C29	H46	1.081973

Total SCF energy

	Value	Units
Total Energy	-1531.64706600	Eh
Nuclear Repulsion	2950.73144400	Eh
Electronic Energy	-4482.37851001	Eh
One Electron Energy	-7970.70239931	Eh
Two Electron Energy	3488.32388930	Eh
Potential Energy	-3057.47910974	Eh
Kinetic Energy	1525.83204374	Eh
Virial Ratio	2.00381105
Dispersion correction	-0.024728281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.74262	43.49339	-1.24923
y	0.15866	-0.15954	-0.00087
z	-6.55867	6.23079	-0.32789
μ [Debye]			3.28284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.647066	Eh
Final Single Point Energy	-1531.67179428
Nuclear Repulsion	2950.731444	Eh
Dispersion correction	-0.024728281	Eh

Report data

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