Pyrifluquinazon_CONF97_gas

Title:	Pyrifluquinazon_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351733
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15F7N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Pyrifluquinazon_CONF97_gas
F	3.649362	-0.706703	0.475784
F	3.821871	2.337573	-1.249563
F	3.363513	0.364947	-1.978344
F	5.278317	0.763066	-1.087361
F	4.065650	2.616265	1.490721
F	5.333582	0.892064	1.674209
F	3.436904	0.933682	2.679297
O	-4.038626	0.511219	1.533543
O	-2.352438	3.122251	-1.053040
N	-2.448075	-0.970819	0.911004
N	-2.309125	1.227033	0.185280
N	-2.985046	-2.011094	1.649518
N	-2.885010	-4.691574	-1.671022
C	-0.327742	-0.100795	0.198188
C	-1.274466	-1.254579	0.107191
C	-0.892514	1.166905	0.230839
C	1.877332	0.848684	0.343662
C	3.375709	0.632944	0.349248
C	1.044347	-0.259184	0.259641
C	-0.069978	2.280168	0.346164
C	1.304202	2.115525	0.389699
C	-3.025707	0.253194	0.927726
C	3.981204	1.038661	-1.013859
C	4.071304	1.286158	1.566660
C	-2.971889	2.220765	-0.553244
C	-4.230137	-2.544681	1.101888
C	-3.997121	-3.086687	-0.277483
C	-4.459139	2.080946	-0.752690
C	-4.543556	-2.486288	-1.401128
C	-3.173231	-4.191496	-0.481681
C	-4.252469	-3.001285	-2.655436
C	-3.416441	-4.103207	-2.734794
H	-1.553665	-1.447332	-0.935670
H	-0.830435	-2.166900	0.498814
H	1.450946	-1.260077	0.233943
H	-0.479416	3.274758	0.401426
H	1.909280	3.005844	0.467124
H	-3.118433	-1.704531	2.605426
H	-5.042557	-1.811564	1.085321
H	-4.535631	-3.346954	1.778118
H	-4.738544	2.743151	-1.567961
H	-5.004345	2.374599	0.141656
H	-4.764178	1.065253	-1.000267
H	-5.191449	-1.623533	-1.295444
H	-2.721220	-4.688913	0.371466
H	-4.661726	-2.558403	-3.552976
H	-3.163707	-4.533336	-3.697448

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	C18	1.373154
F2	C23	1.329705
F3	C23	1.328783
F4	C23	1.328103
F5	C24	1.332285
F6	C24	1.326734
F7	C24	1.328406
O8	C22	1.208137
O9	C25	1.202577
N10	N12	1.384165
N10	C22	1.353568
N10	C15	1.450515
N11	C16	1.418618
N11	C22	1.418830
N11	C25	1.404342
N12	H38	1.012686
N12	C26	1.461118
N13	C32	1.326727
N13	C30	1.321999
C14	C15	1.495254
C14	C19	1.382567
C14	C16	1.388199
C15	H33	1.096661
C15	H34	1.087594
C16	C20	1.388964
C17	C18	1.513839
C17	C19	1.388631
C17	C21	1.391217
C18	C23	1.545733
C18	C24	1.546814
C19	H35	1.080634
C20	C21	1.384692
C20	H36	1.076988
C21	H37	1.079251
C25	C28	1.507064
C26	C27	1.500244
C26	H40	1.092820
C26	H39	1.094423
C27	C29	1.386235
C27	C30	1.393232
C28	H42	1.087813
C28	H41	1.086853
C28	H43	1.089025
C29	C31	1.386810
C29	H44	1.084104
C30	H45	1.086093
C31	C32	1.385450
C31	H46	1.081302
C32	H47	1.084245

Total SCF energy

	Value	Units
Total Energy	-1801.65511232	Eh
Nuclear Repulsion	3478.77339231	Eh
Electronic Energy	-5280.42850463	Eh
One Electron Energy	-9397.22566443	Eh
Two Electron Energy	4116.79715979	Eh
Potential Energy	-3596.71225083	Eh
Kinetic Energy	1795.05713850	Eh
Virial Ratio	2.00367563
Dispersion correction	-0.027015842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.86373	65.50679	-1.35694
y	-18.65520	18.13131	-0.52390
z	-6.16125	6.24897	0.08771
μ [Debye]			3.70392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65511232	Eh
Final Single Point Energy	-1801.68212816
Nuclear Repulsion	3478.77339231	Eh
Dispersion correction	-0.027015842	Eh

Report data

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