cyflufenamid_CONF14_gas

Title:	cyflufenamid_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402438
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_CONF14_gas
F	2.599490	1.158222	2.208341
F	0.166732	-0.903145	-1.688998
F	1.758370	-1.706416	-2.888464
F	1.105014	-2.759927	-1.135692
F	5.162444	1.178003	1.425883
O	-1.042160	-0.997421	2.046879
O	1.139715	2.279925	-0.603363
N	0.223898	-1.147002	1.540236
N	-0.218482	0.979432	0.681409
C	-2.070916	-2.863394	0.894016
C	-3.363539	-3.615630	0.807871
C	-3.234729	-2.270388	0.164854
C	-1.655193	-2.265018	2.204666
C	0.589713	-0.118013	0.888324
C	1.977511	-0.136745	0.362703
C	2.352716	-0.794523	-0.807189
C	2.945366	0.516437	1.097791
C	0.065776	2.073451	-0.097402
C	-1.099232	3.043922	-0.235086
C	3.680244	-0.784050	-1.209763
C	1.341305	-1.539863	-1.629348
C	-2.444898	2.385918	-0.366620
C	4.265964	0.529572	0.691286
C	4.640258	-0.121916	-0.463129
C	-2.747409	1.646951	-1.509240
C	-3.396056	2.472949	0.643581
C	-3.972940	1.016897	-1.638770
C	-4.626161	1.840273	0.516974
C	-4.917339	1.111620	-0.624553
H	-1.254317	-3.231220	0.283231
H	-3.969111	-3.698435	1.702554
H	-3.401707	-4.492246	0.175273
H	-3.748195	-1.429695	0.615981
H	-3.182248	-2.215688	-0.914191
H	-0.981306	-2.933593	2.748508
H	-2.527718	-2.076528	2.834673
H	-1.165627	0.868668	1.016992
H	-0.882447	3.670628	-1.100498
H	-1.082861	3.704857	0.636939
H	3.983961	-1.287248	-2.115824
H	5.675104	-0.106240	-0.775964
H	-2.014784	1.565060	-2.303724
H	-3.178075	3.046737	1.536900
H	-4.193628	0.448871	-2.532920
H	-5.356654	1.921999	1.311068
H	-5.875280	0.619179	-0.726688

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	1.328473
F2	C21	1.337382
F3	C21	1.336808
F4	C21	1.337193
F5	C23	1.328071
O6	N8	1.371847
O6	C13	1.416866
O7	C18	1.204978
N8	C14	1.271860
N9	C18	1.372671
N9	C14	1.378542
N9	H37	1.010924
C10	C13	1.499561
C10	C11	1.498050
C10	C12	1.495926
C10	H30	1.084061
C11	H31	1.083527
C11	C12	1.496576
C11	H32	1.081708
C12	H33	1.083479
C12	H34	1.081704
C13	H36	1.092583
C13	H35	1.094020
C14	C15	1.484120
C15	C16	1.393592
C15	C17	1.379762
C16	C20	1.387266
C16	C21	1.501476
C17	C23	1.381810
C18	C19	1.522503
C19	H39	1.094317
C19	C22	1.503691
C19	H38	1.090272
C20	C24	1.384742
C20	H40	1.079999
C22	C25	1.393975
C22	C26	1.390245
C23	C24	1.377391
C24	H41	1.081211
C25	H42	1.083813
C25	C27	1.384078
C26	H43	1.083867
C26	C28	1.389052
C27	C29	1.389064
C27	H44	1.082063
C28	H45	1.082074
C28	C29	1.385209
C29	H46	1.081934

Total SCF energy

	Value	Units
Total Energy	-1531.64685903	Eh
Nuclear Repulsion	2990.58505984	Eh
Electronic Energy	-4522.23191887	Eh
One Electron Energy	-8050.30819193	Eh
Two Electron Energy	3528.07627306	Eh
Potential Energy	-3057.48610352	Eh
Kinetic Energy	1525.83924449	Eh
Virial Ratio	2.00380618
Dispersion correction	-0.026241149	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.01396	40.84591	-1.16805
y	-1.90999	1.86625	-0.04374
z	3.83465	-3.99154	-0.15689
μ [Debye]			2.99766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64685903	Eh
Final Single Point Energy	-1531.67310017
Nuclear Repulsion	2990.58505984	Eh
Dispersion correction	-0.026241149	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License