cyflufenamid_CONF71_gas

Title:	cyflufenamid_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402367
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_CONF71_gas
F	1.177205	0.699011	1.905326
F	2.990191	-1.680821	-3.198649
F	1.568277	-2.837147	-2.085911
F	1.009468	-0.913054	-2.871378
F	3.806921	0.781976	2.447010
O	-1.794501	-1.562848	-0.254763
O	1.094479	2.058806	-1.222968
N	-0.438921	-1.585946	-0.088844
N	-0.613132	0.692086	-0.601761
C	-2.411267	-2.761947	1.768435
C	-2.388225	-4.081335	2.481075
C	-1.204819	-3.170954	2.553331
C	-2.361090	-2.751479	0.270318
C	0.095847	-0.453787	-0.303134
C	1.566932	-0.398198	-0.125460
C	2.479586	-0.940100	-1.028470
C	2.040489	0.179419	1.035969
C	-0.083495	1.877446	-1.046020
C	-1.121126	2.948947	-1.350976
C	3.837443	-0.886800	-0.749570
C	2.006055	-1.593728	-2.297661
C	-2.319510	2.961456	-0.444037
C	3.393668	0.226679	1.312188
C	4.298375	-0.303784	0.419327
C	-2.198560	3.431945	0.861998
C	-3.557455	2.495791	-0.874292
C	-3.289706	3.440672	1.713818
C	-4.652871	2.499762	-0.020734
C	-4.521504	2.973958	1.274193
H	-3.034489	-1.988968	2.206418
H	-2.301750	-4.981430	1.884729
H	-3.009525	-4.198866	3.358555
H	-0.314584	-3.440661	2.001293
H	-1.007621	-2.654134	3.482995
H	-3.367886	-2.789104	-0.150624
H	-1.806884	-3.619020	-0.104079
H	-1.615068	0.626110	-0.490585
H	-1.433647	2.804905	-2.389759
H	-0.598748	3.905364	-1.319490
H	4.557566	-1.293226	-1.443750
H	5.355921	-0.258189	0.639387
H	-1.239951	3.796030	1.212294
H	-3.671128	2.134939	-1.890079
H	-3.180359	3.812754	2.723879
H	-5.609651	2.137579	-0.372960
H	-5.374695	2.983726	1.939200

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	1.330796
F2	C21	1.337119
F3	C21	1.335132
F4	C21	1.336284
F5	C23	1.329268
O6	C13	1.417595
O6	N8	1.365892
O7	C18	1.204917
N8	C14	1.270307
N9	C18	1.372210
N9	C14	1.380165
N9	H37	1.010242
C10	C11	1.499724
C10	H30	1.085233
C10	C12	1.496284
C10	C13	1.498994
C11	C12	1.494812
C11	H31	1.083179
C11	H32	1.081572
C12	H33	1.081668
C12	H34	1.081788
C13	H36	1.095420
C13	H35	1.091900
C14	C15	1.482818
C15	C17	1.380875
C15	C16	1.393565
C16	C20	1.387228
C16	C21	1.504097
C17	C23	1.381891
C18	C19	1.522429
C19	H39	1.090231
C19	C22	1.502937
C19	H38	1.094298
C20	H40	1.079650
C20	C24	1.385166
C22	C25	1.393455
C22	C26	1.390853
C23	C24	1.377348
C24	H41	1.081161
C25	C27	1.384295
C25	H42	1.083603
C26	H43	1.083955
C26	C28	1.388709
C27	H44	1.081954
C27	C29	1.388675
C28	H45	1.081974
C28	C29	1.385264
C29	H46	1.081788

Total SCF energy

	Value	Units
Total Energy	-1531.64726667	Eh
Nuclear Repulsion	2930.54705612	Eh
Electronic Energy	-4462.19432279	Eh
One Electron Energy	-7930.48209811	Eh
Two Electron Energy	3468.28777532	Eh
Potential Energy	-3057.48540832	Eh
Kinetic Energy	1525.83814165	Eh
Virial Ratio	2.00380717
Dispersion correction	-0.023307889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.33768	35.22099	-1.11668
y	1.22032	-1.03139	0.18893
z	14.87951	-14.40846	0.47105
μ [Debye]			3.11778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64726667	Eh
Final Single Point Energy	-1531.67057456
Nuclear Repulsion	2930.54705612	Eh
Dispersion correction	-0.023307889	Eh

Report data

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