Pyrifluquinazon_CONF19_water

Title:	Pyrifluquinazon_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351679
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_CONF19_water
F	3.406675	1.049753	-1.528700
F	3.143882	0.960371	1.954517
F	2.892484	2.670013	0.665861
F	4.726115	1.556652	0.631652
F	2.876638	-1.522698	-1.429520
F	2.686192	-1.532472	0.718526
F	4.568718	-1.043540	-0.198982
O	-4.753557	0.158404	-0.397315
O	-2.568210	3.248170	-1.954890
N	-3.086275	0.024743	1.129459
N	-2.821237	1.365574	-0.737685
N	-3.671555	-0.999174	1.859450
N	-0.846106	-2.820145	-1.234128
C	-0.877960	0.730778	0.494651
C	-1.833631	0.568627	1.630212
C	-1.423645	1.109663	-0.722556
C	1.313366	0.698126	-0.488000
C	2.817632	0.568715	-0.385120
C	0.482737	0.514370	0.613757
C	-0.617321	1.200345	-1.846434
C	0.748762	1.005441	-1.721143
C	-3.648705	0.478368	-0.004019
C	3.407618	1.447362	0.744088
C	3.250726	-0.909077	-0.310661
C	-3.313248	2.533409	-1.319129
C	-3.698018	-2.280332	1.149150
C	-2.334029	-2.637127	0.644274
C	-4.750474	2.900289	-1.098742
C	-1.317833	-3.052937	1.496575
C	-2.030620	-2.527436	-0.706755
C	-0.075819	-3.352591	0.964703
C	0.106541	-3.226800	-0.404554
H	-1.444115	-0.121478	2.373581
H	-2.005351	1.528181	2.129840
H	0.861017	0.226979	1.584783
H	-1.030128	1.418103	-2.819374
H	1.358053	1.106291	-2.606999
H	-4.612180	-0.728739	2.124788
H	-4.409067	-2.297454	0.319225
H	-4.040032	-3.021001	1.873141
H	-4.871712	3.944987	-1.374632
H	-5.069695	2.773374	-0.065694
H	-5.405931	2.303954	-1.731527
H	-1.499473	-3.150001	2.560088
H	-2.797392	-2.200012	-1.401909
H	0.736289	-3.690665	1.593129
H	1.058789	-3.483146	-0.851511

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	1.373370
F2	C23	1.331111
F3	C23	1.329044
F4	C23	1.327788
F5	C24	1.329781
F6	C24	1.329115
F7	C24	1.329532
O8	C22	1.215630
O9	C25	1.212500
N10	N12	1.387028
N10	C22	1.344201
N10	C15	1.454538
N11	C22	1.417781
N11	C16	1.420909
N11	C25	1.394271
N12	C26	1.465125
N12	H38	1.014059
N13	C32	1.327064
N13	C30	1.329238
C14	C19	1.382937
C14	C16	1.386693
C14	C15	1.493017
C15	H34	1.095381
C15	H33	1.086538
C16	C20	1.386176
C17	C18	1.513323
C17	C21	1.390634
C17	C19	1.391970
C18	C23	1.547648
C18	C24	1.541747
C19	H35	1.081009
C20	C21	1.385593
C20	H36	1.079092
C21	H37	1.079883
C25	C28	1.499597
C26	H40	1.090746
C26	H39	1.093005
C26	C27	1.497554
C27	C29	1.389953
C27	C30	1.389017
C28	H41	1.087294
C28	H43	1.088878
C28	H42	1.088668
C29	C31	1.383936
C29	H44	1.083270
C30	H45	1.085534
C31	H46	1.081079
C31	C32	1.387063
C32	H47	1.082710

Solvation input


CPCM Dielectric	-0.04461479Eh
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	-1801.67451987	Eh
Nuclear Repulsion	3683.86584291	Eh
Electronic Energy	-5485.54036278	Eh
One Electron Energy	-9808.03297333	Eh
Two Electron Energy	4322.49261055	Eh
Potential Energy	-3596.69751764	Eh
Kinetic Energy	1795.02299777	Eh
Virial Ratio	2.00370554
Dispersion correction	-0.031872249	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.79115	52.66954	-1.12161
y	-7.08110	6.15788	-0.92323
z	3.01489	0.02230	3.03720
μ [Debye]			8.55757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67451987	Eh
Final Single Point Energy	-1801.70639212
CPCM Dielectric	-0.04461479	Eh
Nuclear Repulsion	3683.86584291	Eh
Dispersion correction	-0.031872249	Eh

Report data

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