Pyrifluquinazon_CONF24_water

Title:	Pyrifluquinazon_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351673
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_water
F	2.905857	-0.146637	-1.876071
F	4.830826	1.365585	-1.072217
F	3.857862	1.953818	0.750604
F	3.052832	2.563048	-1.154481
F	3.089103	-0.617367	1.585971
F	4.590141	-1.094359	0.119839
F	2.640969	-1.977392	-0.024857
O	-4.704185	0.369315	0.588775
O	-2.322906	3.718787	0.411300
N	-3.268717	-0.429171	-0.970854
N	-2.753270	1.520314	0.162692
N	-3.950380	-1.620694	-1.164779
N	-0.941490	-2.116053	2.248542
C	-0.991282	0.348170	-0.942261
C	-2.090022	-0.197598	-1.793658
C	-1.370811	1.204862	0.076760
C	1.310336	0.582260	-0.292632
C	2.767689	0.293845	-0.581704
C	0.344547	0.032199	-1.126626
C	-0.425526	1.683672	0.971990
C	0.910083	1.374786	0.781320
C	-3.668859	0.457350	-0.042608
C	3.647526	1.566516	-0.506302
C	3.291776	-0.863459	0.295981
C	-3.157982	2.848489	0.279864
C	-3.913241	-2.522944	-0.009026
C	-2.518566	-2.658325	0.518496
C	-4.619767	3.171990	0.204299
C	-1.528801	-3.345640	-0.174766
C	-2.158775	-2.058819	1.718321
C	-0.254728	-3.411279	0.361844
C	-0.012548	-2.782782	1.574728
H	-2.323630	0.492704	-2.611025
H	-1.803962	-1.146341	-2.239000
H	0.606875	-0.628738	-1.941506
H	-0.706960	2.289801	1.819442
H	1.615299	1.777911	1.492880
H	-4.911755	-1.422054	-1.418260
H	-4.278966	-3.487189	-0.364845
H	-4.578603	-2.210975	0.799726
H	-4.714897	4.248881	0.090542
H	-5.133765	2.878373	1.118026
H	-5.117790	2.687702	-0.634043
H	-1.753752	-3.828881	-1.117872
H	-2.904077	-1.511433	2.286925
H	0.536339	-3.947519	-0.143509
H	0.970140	-2.830270	2.027480

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	1.374227
F2	C23	1.326963
F3	C23	1.331937
F4	C23	1.329238
F5	C24	1.328801
F6	C24	1.330448
F7	C24	1.329411
O8	C22	1.215851
O9	C25	1.213279
N10	C22	1.344498
N10	C15	1.456006
N10	N12	1.386362
N11	C16	1.420594
N11	C25	1.393402
N11	C22	1.417866
N12	H38	1.013880
N12	C26	1.466697
N13	C32	1.327210
N13	C30	1.328982
C14	C16	1.384329
C14	C19	1.385015
C14	C15	1.493308
C15	H33	1.095070
C15	H34	1.086404
C16	C20	1.387177
C17	C19	1.389554
C17	C21	1.393439
C17	C18	1.513481
C18	C23	1.549029
C18	C24	1.544134
C19	H35	1.081519
C20	C21	1.384058
C20	H36	1.079246
C21	H37	1.079887
C25	C28	1.499059
C26	H40	1.092754
C26	C27	1.497239
C26	H39	1.090931
C27	C29	1.390197
C27	C30	1.388682
C28	H42	1.088716
C28	H41	1.087053
C28	H43	1.088751
C29	H44	1.083316
C29	C31	1.384023
C30	H45	1.085549
C31	C32	1.387353
C31	H46	1.081074
C32	H47	1.083012

Solvation input


CPCM Dielectric	-0.04434932Eh
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	-1801.67374382	Eh
Nuclear Repulsion	3674.31161825	Eh
Electronic Energy	-5475.98536207	Eh
One Electron Energy	-9789.06403347	Eh
Two Electron Energy	4313.07867139	Eh
Potential Energy	-3596.68385601	Eh
Kinetic Energy	1795.01011219	Eh
Virial Ratio	2.00371231
Dispersion correction	-0.031881790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.67771	54.29633	-1.38138
y	-8.22898	6.35519	-1.87380
z	0.73112	-2.82314	-2.09201
μ [Debye]			7.95540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67374382	Eh
Final Single Point Energy	-1801.70562561
CPCM Dielectric	-0.04434932	Eh
Nuclear Repulsion	3674.31161825	Eh
Dispersion correction	-0.031881790	Eh

Report data

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