Pyrifluquinazon_CONF14_water

Title:	Pyrifluquinazon_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351680
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_CONF14_water
F	2.722368	-1.218506	-0.795799
F	3.295132	2.238979	-0.741917
F	2.880120	0.887474	-2.364955
F	4.717096	0.711206	-1.268678
F	4.555891	-0.906483	0.948172
F	2.704548	-0.817859	2.022407
F	3.833037	0.986071	1.664155
O	-4.734127	0.407010	0.565147
O	-2.360508	3.777115	0.539296
N	-3.280574	-0.310957	-1.016401
N	-2.781595	1.587947	0.205675
N	-3.955386	-1.493185	-1.281900
N	-0.624863	-2.379308	1.717286
C	-1.000172	0.407422	-0.850585
C	-2.073490	-0.045622	-1.784055
C	-1.400365	1.260057	0.165897
C	1.253880	0.458391	-0.019826
C	2.689589	0.015164	-0.191311
C	0.316275	-0.005167	-0.937555
C	-0.481499	1.704097	1.104122
C	0.844819	1.320051	0.993633
C	-3.692975	0.527536	-0.050404
C	3.418811	0.981439	-1.153874
C	3.460888	-0.179378	1.136114
C	-3.190227	2.910312	0.361697
C	-3.846094	-2.480956	-0.205951
C	-2.411001	-2.723780	0.148081
C	-4.652025	3.227918	0.266362
C	-1.543972	-3.409194	-0.695061
C	-1.887314	-2.225142	1.333072
C	-0.222112	-3.566134	-0.316149
C	0.187956	-3.033380	0.896960
H	-2.264585	0.713015	-2.549805
H	-1.792696	-0.961101	-2.295924
H	0.587769	-0.687226	-1.731577
H	-0.778046	2.330712	1.931222
H	1.532245	1.706320	1.731714
H	-4.929765	-1.288258	-1.471031
H	-4.305591	-3.394087	-0.585973
H	-4.398447	-2.197858	0.694075
H	-5.124767	2.777866	-0.604368
H	-4.755766	4.307225	0.199865
H	-5.184563	2.887629	1.152476
H	-1.899459	-3.817436	-1.633009
H	-2.533229	-1.679061	2.013605
H	0.482661	-4.093748	-0.943882
H	1.214372	-3.152310	1.221954

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	1.374199
F2	C23	1.329064
F3	C23	1.328809
F4	C23	1.331071
F5	C24	1.327793
F6	C24	1.328617
F7	C24	1.332514
O8	C22	1.215495
O9	C25	1.212981
N10	C22	1.343985
N10	C15	1.454905
N10	N12	1.386912
N11	C16	1.420173
N11	C25	1.392829
N11	C22	1.421500
N12	H38	1.013499
N12	C26	1.464685
N13	C32	1.327185
N13	C30	1.328597
C14	C16	1.385777
C14	C19	1.382326
C14	C15	1.492859
C15	H33	1.094724
C15	H34	1.085798
C16	C20	1.386273
C17	C18	1.512322
C17	C21	1.391721
C17	C19	1.391480
C18	C23	1.546603
C18	C24	1.547516
C19	H35	1.081381
C20	C21	1.385214
C20	H36	1.079204
C21	H37	1.080056
C25	C28	1.498938
C26	H39	1.090579
C26	H40	1.093291
C26	C27	1.497930
C27	C30	1.388197
C27	C29	1.390115
C28	H43	1.088389
C28	H42	1.086318
C28	H41	1.088211
C29	H44	1.082949
C29	C31	1.384023
C30	H45	1.085604
C31	C32	1.386945
C31	H46	1.081263
C32	H47	1.083188

Solvation input


CPCM Dielectric	-0.04471420Eh
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	-1801.67471542	Eh
Nuclear Repulsion	3679.84671783	Eh
Electronic Energy	-5481.52143325	Eh
One Electron Energy	-9800.22260863	Eh
Two Electron Energy	4318.70117538	Eh
Potential Energy	-3596.69768140	Eh
Kinetic Energy	1795.02296597	Eh
Virial Ratio	2.00370566
Dispersion correction	-0.032135933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.11982	53.60510	-1.51473
y	-7.86144	6.22060	-1.64084
z	-2.21036	0.00131	-2.20904
μ [Debye]			7.98409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1801.67471542	Eh
Final Single Point Energy	-1801.70685136
CPCM Dielectric	-0.0447142	Eh
Nuclear Repulsion	3679.84671783	Eh
Dispersion correction	-0.032135933	Eh

Report data

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