Pyrifluquinazon_CONF31_water

Title:	Pyrifluquinazon_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351668
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_CONF31_water
F	3.563508	0.306173	-1.473180
F	3.239440	2.338281	1.360188
F	3.359463	2.847910	-0.727299
F	5.010243	1.865155	0.228208
F	2.786599	-1.690890	0.329186
F	3.318963	-0.370797	1.946869
F	4.776917	-0.893535	0.459831
O	-4.346980	-0.396199	-0.127667
O	-2.597753	2.806052	-2.029772
N	-2.729158	-0.038155	1.420969
N	-2.624138	1.069460	-0.596807
N	-3.150472	-1.043508	2.283471
N	-3.564512	-3.836706	-1.147779
C	-0.631613	0.843818	0.686795
C	-1.582762	0.755970	1.835417
C	-1.207059	0.986916	-0.566203
C	1.543130	0.712555	-0.318975
C	3.046955	0.581076	-0.230780
C	0.737701	0.706867	0.815683
C	-0.416811	0.967746	-1.704041
C	0.956115	0.840573	-1.573340
C	-3.319065	0.149494	0.229268
C	3.682844	1.928174	0.176214
C	3.493463	-0.610769	0.649272
C	-3.257921	2.066487	-1.330272
C	-2.409916	-2.293409	2.077068
C	-2.387107	-2.772641	0.655132
C	-4.741963	2.223275	-1.195483
C	-1.341334	-2.462433	-0.204057
C	-3.467793	-3.468078	0.121494
C	-1.434030	-2.826426	-1.539728
C	-2.564546	-3.504033	-1.961163
H	-1.120005	0.267128	2.689245
H	-1.903471	1.749934	2.161918
H	1.138160	0.585115	1.812244
H	-0.848476	1.025000	-2.691624
H	1.551275	0.828067	-2.474237
H	-4.143506	-1.187395	2.142399
H	-2.875449	-3.029758	2.732279
H	-1.390231	-2.148337	2.438148
H	-5.081060	2.176870	-0.162188
H	-5.265713	1.451671	-1.757912
H	-5.015396	3.190414	-1.609872
H	-0.461749	-1.946826	0.164424
H	-4.298790	-3.740079	0.765150
H	-0.645383	-2.590064	-2.240794
H	-2.667094	-3.800126	-2.998515

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	1.373301
F2	C23	1.329131
F3	C23	1.329220
F4	C23	1.329911
F5	C24	1.329952
F6	C24	1.331088
F7	C24	1.327817
O8	C22	1.217289
O9	C25	1.213292
N10	C15	1.454863
N10	C22	1.342890
N10	N12	1.390018
N11	C22	1.418330
N11	C25	1.390581
N11	C16	1.419811
N12	C26	1.467405
N12	H38	1.013273
N13	C30	1.325253
N13	C32	1.331239
C14	C19	1.382168
C14	C16	1.386225
C14	C15	1.493899
C15	H34	1.094268
C15	H33	1.087259
C16	C20	1.385473
C17	C19	1.391473
C17	C21	1.390830
C17	C18	1.512136
C18	C24	1.547370
C18	C23	1.544238
C19	H35	1.080891
C20	C21	1.384984
C20	H36	1.079321
C21	H37	1.079809
C25	C28	1.498376
C26	H40	1.091413
C26	C27	1.500695
C26	H39	1.090061
C27	C30	1.391504
C27	C29	1.388552
C28	H43	1.087125
C28	H42	1.089042
C28	H41	1.088503
C29	H44	1.084112
C29	C31	1.387480
C30	H45	1.085741
C31	C32	1.383772
C31	H46	1.081353
C32	H47	1.083645

Solvation input


CPCM Dielectric	-0.04929656Eh
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	-1801.67420046	Eh
Nuclear Repulsion	3627.14394504	Eh
Electronic Energy	-5428.81814550	Eh
One Electron Energy	-9693.18003886	Eh
Two Electron Energy	4264.36189336	Eh
Potential Energy	-3596.69192444	Eh
Kinetic Energy	1795.01772398	Eh
Virial Ratio	2.00370831
Dispersion correction	-0.030574249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.25842	55.73849	0.48006
y	-10.77151	10.72137	-0.05014
z	-0.97446	3.23896	2.26450
μ [Debye]			5.88520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67420046	Eh
Final Single Point Energy	-1801.70477471
CPCM Dielectric	-0.04929656	Eh
Nuclear Repulsion	3627.14394504	Eh
Dispersion correction	-0.030574249	Eh

Report data

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