Pyrifluquinazon_CONF60_gas

Title:	Pyrifluquinazon_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351746
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_CONF60_gas
F	3.784706	2.436501	-0.828893
F	3.330330	0.612582	2.127389
F	3.294439	2.730556	1.755521
F	5.105282	1.616037	1.438989
F	3.458131	-0.113234	-1.984407
F	3.925298	-0.970711	-0.063535
F	5.311545	0.365690	-1.018026
O	-4.079128	0.894901	1.052797
O	-2.523033	2.361492	-2.389575
N	-2.327678	-0.537537	1.095465
N	-2.372082	1.168667	-0.473148
N	-2.802460	-1.254435	2.180479
N	-4.048941	-3.592383	-1.523008
C	-0.279727	0.149743	0.054145
C	-1.121815	-1.021241	0.449185
C	-0.958794	1.265560	-0.418356
C	1.822835	1.281301	-0.224133
C	3.331496	1.343223	-0.135417
C	1.098506	0.158657	0.161309
C	-0.247272	2.405732	-0.762786
C	1.133887	2.402102	-0.670027
C	-3.022401	0.518042	0.605384
C	3.781906	1.572698	1.324680
C	4.023679	0.132665	-0.809279
C	-3.089154	1.702606	-1.558222
C	-4.002971	-2.040373	1.896048
C	-3.727966	-3.003506	0.781195
C	-4.553557	1.370329	-1.674294
C	-2.844767	-4.066279	0.932852
C	-4.297482	-2.823601	-0.472637
C	-2.581595	-4.882493	-0.151986
C	-3.207439	-4.600224	-1.359971
H	-1.366098	-1.636784	-0.424995
H	-0.607985	-1.659516	1.164364
H	1.585049	-0.728854	0.541044
H	-0.747286	3.298265	-1.099860
H	1.663353	3.299355	-0.952300
H	-2.965820	-0.619807	2.952554
H	-4.873108	-1.423964	1.653036
H	-4.235585	-2.579870	2.817293
H	-4.766881	0.317816	-1.494844
H	-4.862472	1.624026	-2.684807
H	-5.145634	1.948419	-0.968154
H	-2.366321	-4.243315	1.888750
H	-4.996539	-2.006686	-0.631133
H	-1.904609	-5.722040	-0.071636
H	-3.017517	-5.215468	-2.232482

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	1.371702
F2	C23	1.330446
F3	C23	1.328113
F4	C23	1.329010
F5	C24	1.327116
F6	C24	1.335384
F7	C24	1.325321
O8	C22	1.207838
O9	C25	1.202402
N10	C15	1.451121
N10	N12	1.384419
N10	C22	1.355384
N11	C22	1.417554
N11	C25	1.405941
N11	C16	1.417665
N12	H38	1.012689
N12	C26	1.462814
N13	C32	1.323046
N13	C30	1.325171
C14	C19	1.382422
C14	C15	1.495451
C14	C16	1.389042
C15	H34	1.087611
C15	H33	1.096703
C16	C20	1.387403
C17	C18	1.512535
C17	C21	1.389124
C17	C19	1.390521
C18	C23	1.545125
C18	C24	1.548760
C19	H35	1.081017
C20	C21	1.384275
C20	H36	1.077148
C21	H37	1.079387
C25	C28	1.506107
C26	H39	1.093688
C26	C27	1.498716
C26	H40	1.092638
C27	C29	1.390154
C27	C30	1.388816
C28	H43	1.087831
C28	H42	1.086705
C28	H41	1.088803
C29	C31	1.382873
C29	H44	1.083510
C30	H45	1.086808
C31	C32	1.389455
C31	H46	1.081483
C32	H47	1.084376

Total SCF energy

	Value	Units
Total Energy	-1801.65472584	Eh
Nuclear Repulsion	3503.17255455	Eh
Electronic Energy	-5304.82728039	Eh
One Electron Energy	-9446.08488727	Eh
Two Electron Energy	4141.25760688	Eh
Potential Energy	-3596.72154749	Eh
Kinetic Energy	1795.06682164	Eh
Virial Ratio	2.00367000
Dispersion correction	-0.027441359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.59264	62.16330	-0.42934
y	-20.67209	19.30946	-1.36263
z	-0.90140	2.11650	1.21510
μ [Debye]			4.76718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65472584	Eh
Final Single Point Energy	-1801.6821672
Nuclear Repulsion	3503.17255455	Eh
Dispersion correction	-0.027441359	Eh

Report data

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