Pyrifluquinazon_CONF25_water

Title:	Pyrifluquinazon_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351672
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_CONF25_water
F	3.586509	0.945253	-1.380546
F	3.379482	1.413579	2.073490
F	3.176423	2.925459	0.555239
F	4.954022	1.724193	0.645161
F	2.800095	-1.551972	-0.813875
F	2.794511	-1.163333	1.303389
F	4.623863	-1.004605	0.181842
O	-4.362978	-0.378319	-0.231873
O	-2.667160	2.815923	-2.205044
N	-2.813889	0.117491	1.348048
N	-2.679722	1.127890	-0.715913
N	-3.240453	-0.853741	2.246279
N	-2.995002	-3.715275	-1.155295
C	-0.720055	1.016852	0.630486
C	-1.704868	0.967719	1.753897
C	-1.262221	1.083487	-0.643747
C	1.483986	0.873874	-0.306908
C	2.980187	0.694749	-0.174463
C	0.647374	0.908139	0.804369
C	-0.441339	1.021781	-1.757478
C	0.929049	0.919726	-1.582208
C	-3.368826	0.224153	0.131970
C	3.634573	1.702040	0.800273
C	3.313397	-0.781010	0.141222
C	-3.321856	2.085761	-1.490238
C	-2.422404	-2.070044	2.180855
C	-2.159579	-2.589305	0.795432
C	-4.811042	2.216616	-1.376670
C	-0.955909	-2.350626	0.145784
C	-3.138707	-3.281776	0.089382
C	-0.791560	-2.788208	-1.160428
C	-1.839552	-3.459441	-1.765380
H	-1.256532	0.542999	2.648740
H	-2.064699	1.968577	2.010636
H	1.021193	0.836911	1.816357
H	-0.845909	1.017397	-2.758472
H	1.547823	0.861902	-2.465319
H	-4.211231	-1.061515	2.045160
H	-2.944314	-2.812091	2.785497
H	-1.472072	-1.870685	2.679275
H	-5.098807	3.167796	-1.817634
H	-5.162255	2.188367	-0.346699
H	-5.313044	1.421516	-1.926554
H	-0.150826	-1.835950	0.656910
H	-4.090204	-3.498098	0.565746
H	0.130817	-2.614570	-1.697868
H	-1.742504	-3.813690	-2.784998

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	1.372958
F2	C23	1.330174
F3	C23	1.329172
F4	C23	1.328720
F5	C24	1.330440
F6	C24	1.328927
F7	C24	1.330025
O8	C22	1.218069
O9	C25	1.213553
N10	C15	1.455173
N10	C22	1.340961
N10	N12	1.389988
N11	C16	1.420031
N11	C22	1.417925
N11	C25	1.389040
N12	H38	1.012931
N12	C26	1.467269
N13	C32	1.331435
N13	C30	1.325818
C14	C16	1.386382
C14	C19	1.382720
C14	C15	1.494765
C15	H34	1.094125
C15	H33	1.087261
C16	C20	1.384937
C17	C21	1.391563
C17	C19	1.391413
C17	C18	1.512695
C18	C24	1.545494
C18	C23	1.546922
C19	H35	1.081172
C20	C21	1.385315
C20	H36	1.079669
C21	H37	1.079866
C25	C28	1.499232
C26	C27	1.502700
C26	H39	1.090237
C26	H40	1.091466
C27	C30	1.391659
C27	C29	1.388464
C28	H41	1.087199
C28	H43	1.089294
C28	H42	1.088572
C29	H44	1.083651
C29	C31	1.387328
C30	H45	1.085847
C31	H46	1.081560
C31	C32	1.383766
C32	H47	1.083758

Solvation input


CPCM Dielectric	-0.04977629Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1801.67399598	Eh
Nuclear Repulsion	3658.41789254	Eh
Electronic Energy	-5460.09188852	Eh
One Electron Energy	-9755.57944592	Eh
Two Electron Energy	4295.48755740	Eh
Potential Energy	-3596.67838481	Eh
Kinetic Energy	1795.00438883	Eh
Virial Ratio	2.00371565
Dispersion correction	-0.031493845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.39696	53.80201	0.40506
y	-8.29012	8.31946	0.02933
z	-1.10982	3.58588	2.47606
μ [Debye]			6.37775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67399598	Eh
Final Single Point Energy	-1801.70548983
CPCM Dielectric	-0.04977629	Eh
Nuclear Repulsion	3658.41789254	Eh
Dispersion correction	-0.031493845	Eh

Report data

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