Pyrifluquinazon_CONF29_gas

Title:	Pyrifluquinazon_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351754
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_CONF29_gas
F	3.322761	1.031096	-1.758410
F	3.258707	0.994813	1.737962
F	2.945058	2.680512	0.430587
F	4.780893	1.576091	0.336383
F	2.853926	-1.529175	0.581088
F	4.629735	-1.002221	-0.509331
F	2.849265	-1.557737	-1.573525
O	-4.755149	0.286439	-0.006993
O	-2.687796	3.308737	-1.735161
N	-2.973756	-0.010678	1.349826
N	-2.817134	1.458156	-0.438723
N	-3.558419	-1.037199	2.067302
N	-0.193960	-3.341834	0.732295
C	-0.800869	0.671355	0.580957
C	-1.665674	0.443913	1.779545
C	-1.427767	1.184229	-0.546756
C	1.318467	0.681677	-0.557224
C	2.828502	0.557074	-0.568649
C	0.556559	0.406577	0.574142
C	-0.691151	1.377288	-1.706919
C	0.673055	1.139510	-1.698999
C	-3.613748	0.546102	0.294637
C	3.471298	1.464281	0.507703
C	3.304179	-0.909866	-0.504322
C	-3.367029	2.611683	-1.028965
C	-3.747132	-2.270586	1.298448
C	-2.476715	-2.622244	0.585703
C	-4.793010	2.975340	-0.707270
C	-2.335025	-2.437515	-0.781764
C	-1.364631	-3.077721	1.287642
C	-1.115546	-2.713557	-1.378008
C	-0.077343	-3.160954	-0.576564
H	-1.251520	-0.324134	2.427942
H	-1.749814	1.363720	2.372188
H	0.999689	0.004987	1.474155
H	-1.154274	1.728334	-2.613838
H	1.225885	1.332351	-2.605707
H	-4.438411	-0.721950	2.457020
H	-4.569484	-2.205545	0.580228
H	-4.009690	-3.044520	2.023738
H	-5.037892	2.880256	0.348878
H	-5.490467	2.346913	-1.256896
H	-4.934678	4.008509	-1.013509
H	-3.170485	-2.077489	-1.371279
H	-1.434631	-3.234483	2.360895
H	-0.968186	-2.578978	-2.440569
H	0.889399	-3.388072	-1.008763

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	1.372778
F2	C23	1.333841
F3	C23	1.327439
F4	C23	1.325478
F5	C24	1.328302
F6	C24	1.328779
F7	C24	1.330368
O8	C22	1.208802
O9	C25	1.202478
N10	N12	1.382153
N10	C22	1.353890
N10	C15	1.449962
N11	C16	1.420228
N11	C22	1.415717
N11	C25	1.407620
N12	C26	1.465603
N12	H38	1.012743
N13	C32	1.326435
N13	C30	1.322360
C14	C19	1.383027
C14	C16	1.388444
C14	C15	1.495403
C15	H33	1.087124
C15	H34	1.097429
C16	C20	1.387751
C17	C18	1.515210
C17	C21	1.389179
C17	C19	1.391464
C18	C23	1.547496
C18	C24	1.543476
C19	H35	1.080584
C20	C21	1.384796
C20	H36	1.077134
C21	H37	1.079318
C25	C28	1.506372
C26	H40	1.092683
C26	C27	1.498542
C26	H39	1.093770
C27	C29	1.387143
C27	C30	1.391729
C28	H43	1.086872
C28	H42	1.087867
C28	H41	1.088328
C29	H44	1.084039
C29	C31	1.385220
C30	H45	1.086898
C31	C32	1.385764
C31	H46	1.081139
C32	H47	1.083037

Total SCF energy

	Value	Units
Total Energy	-1801.65396511	Eh
Nuclear Repulsion	3675.45165690	Eh
Electronic Energy	-5477.10562201	Eh
One Electron Energy	-9791.07168315	Eh
Two Electron Energy	4313.96606114	Eh
Potential Energy	-3596.72005124	Eh
Kinetic Energy	1795.06608613	Eh
Virial Ratio	2.00366999
Dispersion correction	-0.031566945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.85081	54.48808	-1.36273
y	-5.93583	5.68432	-0.25151
z	2.75418	-2.14562	0.60856
μ [Debye]			3.84697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.65396511	Eh
Final Single Point Energy	-1801.68553205
Nuclear Repulsion	3675.4516569	Eh
Dispersion correction	-0.031566945	Eh

Report data

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