Pyrifluquinazon_CONF24_gas

Title:	Pyrifluquinazon_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351756
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_CONF24_gas
F	2.909550	-0.147875	-1.902974
F	4.825468	1.387060	-1.113400
F	3.865537	1.943315	0.727206
F	3.035252	2.566966	-1.164077
F	3.125351	-0.618803	1.558637
F	4.615461	-1.083640	0.078179
F	2.670933	-1.982221	-0.047247
O	-4.747512	0.386747	0.456364
O	-2.355370	3.640480	0.743600
N	-3.247360	-0.452975	-1.011777
N	-2.753107	1.497672	0.134571
N	-3.921250	-1.646140	-1.191759
N	-0.971810	-2.046481	2.262624
C	-0.979040	0.330962	-0.962312
C	-2.069498	-0.219692	-1.823767
C	-1.370791	1.180248	0.061360
C	1.321796	0.566227	-0.309716
C	2.779137	0.290292	-0.607490
C	0.356381	0.024434	-1.147139
C	-0.423387	1.648990	0.961052
C	0.912075	1.342932	0.769250
C	-3.680304	0.458088	-0.106090
C	3.646976	1.570717	-0.535040
C	3.318783	-0.862045	0.266814
C	-3.164175	2.814348	0.413828
C	-3.926510	-2.506946	-0.004546
C	-2.539805	-2.638541	0.546850
C	-4.617137	3.165303	0.228870
C	-1.545389	-3.340493	-0.123451
C	-2.186644	-2.011533	1.735403
C	-0.272621	-3.384499	0.414641
C	-0.037616	-2.718313	1.610990
H	-2.295535	0.465481	-2.650578
H	-1.784118	-1.173664	-2.259774
H	0.630573	-0.626995	-1.965148
H	-0.704046	2.254352	1.806447
H	1.619632	1.736939	1.482754
H	-4.869440	-1.459015	-1.494842
H	-4.301416	-3.478523	-0.334929
H	-4.600950	-2.148567	0.778409
H	-4.682449	4.249870	0.200906
H	-5.216564	2.798564	1.059391
H	-5.047212	2.758588	-0.684478
H	-1.770348	-3.845591	-1.055675
H	-2.934116	-1.451068	2.290200
H	0.523985	-3.928007	-0.074075
H	0.946936	-2.733194	2.063329

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	1.373782
F2	C23	1.325547
F3	C23	1.334115
F4	C23	1.327556
F5	C24	1.328680
F6	C24	1.328932
F7	C24	1.331592
O8	C22	1.208461
O9	C25	1.202252
N10	C22	1.355635
N10	C15	1.449520
N10	N12	1.382087
N11	C16	1.420181
N11	C22	1.413629
N11	C25	1.407337
N12	H38	1.012887
N12	C26	1.466455
N13	C32	1.322386
N13	C30	1.324766
C14	C16	1.386600
C14	C19	1.382559
C14	C15	1.494799
C15	H33	1.097347
C15	H34	1.087017
C16	C20	1.388070
C17	C19	1.388108
C17	C21	1.391154
C17	C18	1.512829
C18	C23	1.548510
C18	C24	1.543861
C19	H35	1.081055
C20	C21	1.383444
C20	H36	1.076998
C21	H37	1.079336
C25	C28	1.506147
C26	H40	1.093766
C26	C27	1.498101
C26	H39	1.092552
C27	C29	1.389569
C27	C30	1.389432
C28	H41	1.086892
C28	H42	1.087922
C28	H43	1.088387
C29	H44	1.083869
C29	C31	1.382540
C30	H45	1.086570
C31	C32	1.389346
C31	H46	1.081122
C32	H47	1.083593

Total SCF energy

	Value	Units
Total Energy	-1801.65295016	Eh
Nuclear Repulsion	3674.89122939	Eh
Electronic Energy	-5476.54417955	Eh
One Electron Energy	-9790.06017307	Eh
Two Electron Energy	4313.51599352	Eh
Potential Energy	-3596.73508715	Eh
Kinetic Energy	1795.08213699	Eh
Virial Ratio	2.00366045
Dispersion correction	-0.031825404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.74156	54.69695	-1.04461
y	-8.18053	7.11072	-1.06981
z	0.92068	-2.16236	-1.24168
μ [Debye]			4.94017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65295016	Eh
Final Single Point Energy	-1801.68477556
Nuclear Repulsion	3674.89122939	Eh
Dispersion correction	-0.031825404	Eh

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