Pyrifluquinazon_CONF36_water

Title:	Pyrifluquinazon_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351663
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_CONF36_water
F	3.167525	-0.002968	2.085608
F	3.144588	-0.577534	-1.371066
F	2.607197	-1.873624	0.260181
F	4.625453	-1.158760	0.080762
F	3.372574	2.661312	1.235713
F	3.996139	1.942516	-0.697177
F	5.085931	1.380305	1.064117
O	-4.363255	-0.242163	-0.389503
O	-2.545199	3.458253	-0.166096
N	-2.907010	-0.750814	1.272007
N	-2.655810	1.228401	0.119044
N	-3.357015	-2.054712	1.440044
N	-3.260983	-2.559970	-2.975853
C	-0.789098	0.353253	1.314870
C	-1.844516	-0.291148	2.154283
C	-1.245885	1.115435	0.252623
C	1.476589	0.695679	0.593233
C	2.944931	0.388625	0.787715
C	0.566950	0.141912	1.487465
C	-0.351500	1.643311	-0.665227
C	1.005812	1.431144	-0.492012
C	-3.391597	0.029619	0.291059
C	3.348247	-0.823136	-0.080972
C	3.868877	1.614126	0.586420
C	-3.247779	2.473260	-0.069955
C	-2.553616	-3.024452	0.687340
C	-2.342436	-2.679482	-0.759047
C	-4.742759	2.564193	-0.106390
C	-1.192473	-2.035870	-1.195731
C	-3.336949	-2.919669	-1.702682
C	-1.101466	-1.639989	-2.522607
C	-2.161403	-1.918313	-3.366728
H	-1.448190	-1.151896	2.686870
H	-2.240921	0.403404	2.901023
H	0.888413	-0.471659	2.317825
H	-0.692154	2.190298	-1.531393
H	1.669412	1.846721	-1.236049
H	-4.329605	-2.095823	1.157777
H	-3.067862	-3.980316	0.789613
H	-1.588633	-3.129109	1.186466
H	-5.016038	3.615287	-0.047888
H	-5.218369	2.033373	0.717939
H	-5.134451	2.158489	-1.038345
H	-0.373938	-1.848637	-0.510344
H	-4.245887	-3.432164	-1.402362
H	-0.225762	-1.126056	-2.894839
H	-2.120801	-1.619382	-4.407490

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	1.373834
F2	C23	1.328962
F3	C23	1.330062
F4	C23	1.330435
F5	C24	1.328344
F6	C24	1.331036
F7	C24	1.328189
O8	C22	1.217025
O9	C25	1.213702
N10	C22	1.343934
N10	C15	1.455540
N10	N12	1.389565
N11	C22	1.417057
N11	C25	1.391338
N11	C16	1.420737
N12	H38	1.013556
N12	C26	1.467109
N13	C32	1.331759
N13	C30	1.325186
C14	C16	1.384899
C14	C19	1.383228
C14	C15	1.494582
C15	H33	1.087019
C15	H34	1.094148
C16	C20	1.386011
C17	C18	1.512658
C17	C21	1.392945
C17	C19	1.390594
C18	C24	1.547918
C18	C23	1.544554
C19	H35	1.081344
C20	C21	1.384671
C20	H36	1.079576
C21	H37	1.080120
C25	C28	1.498186
C26	C27	1.501878
C26	H39	1.090222
C26	H40	1.091454
C27	C30	1.391831
C27	C29	1.388288
C28	H41	1.087613
C28	H43	1.089293
C28	H42	1.089722
C29	H44	1.083887
C29	C31	1.387661
C30	H45	1.085823
C31	H46	1.081453
C31	C32	1.383283
C32	H47	1.083602

Solvation input


CPCM Dielectric	-0.04877172Eh
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	-1801.67365455	Eh
Nuclear Repulsion	3639.87506131	Eh
Electronic Energy	-5441.54871586	Eh
One Electron Energy	-9718.71112537	Eh
Two Electron Energy	4277.16240951	Eh
Potential Energy	-3596.67289575	Eh
Kinetic Energy	1794.99924120	Eh
Virial Ratio	2.00371834
Dispersion correction	-0.031035015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.32355	55.60151	0.27797
y	-8.32657	7.17708	-1.14948
z	-3.77692	5.51927	1.74236
μ [Debye]			5.35252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67365455	Eh
Final Single Point Energy	-1801.70468957
CPCM Dielectric	-0.04877172	Eh
Nuclear Repulsion	3639.87506131	Eh
Dispersion correction	-0.031035015	Eh

Report data

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