fluxapyroxad_CONF1_water

Title:	fluxapyroxad_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422395
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF1_water
F	1.216612	0.460138	-2.517475
F	0.300895	1.548330	-0.866280
F	-1.817754	2.237361	2.562543
F	-3.796853	1.900327	-1.645177
F	-3.188176	3.358197	0.535328
O	2.641887	-2.444812	0.539495
N	0.704730	-1.337073	0.086303
N	4.472203	1.232252	0.200554
N	3.601744	1.840370	-0.592772
C	-1.600629	-1.993204	0.200588
C	-0.246698	-2.363893	0.129061
C	2.801163	-0.167647	0.036943
C	-2.012086	-0.572479	0.295345
C	2.579935	1.016832	-0.703746
C	2.050459	-1.419340	0.235075
C	4.048112	0.028739	0.594273
C	-2.582567	-2.976322	0.155748
C	0.083660	-3.716790	0.040899
C	-2.726448	0.006537	-0.749578
C	-1.700219	0.181401	1.425264
C	-2.251636	-4.318614	0.067062
C	1.461392	1.421522	-1.587618
C	-0.914558	-4.678139	0.014979
C	5.725154	1.862487	0.558399
C	-2.100277	1.498825	1.489723
C	-3.115794	1.325259	-0.654345
C	-2.807998	2.085546	0.457695
H	0.322645	-0.410422	-0.021650
H	4.635233	-0.600797	1.242948
H	-3.622065	-2.678041	0.204294
H	1.111895	-4.030254	-0.022995
H	-2.970756	-0.560004	-1.638220
H	-1.162510	-0.251109	2.258965
H	1.653983	2.368864	-2.089205
H	-3.028140	-5.070577	0.039460
H	-0.633304	-5.720310	-0.056580
H	5.776049	2.017526	1.633204
H	6.560448	1.241504	0.244733
H	5.786539	2.821924	0.056657

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	C22	1.359710
F2	C22	1.372284
F3	C25	1.332741
F4	C26	1.332776
F5	C27	1.330490
O6	C15	1.222314
N7	C15	1.356425
N7	H28	1.008129
N7	C11	1.400501
N8	C24	1.447458
N8	N9	1.325471
N8	C16	1.335407
N9	C14	1.317051
C10	C11	1.405580
C10	C13	1.482139
C10	C17	1.390228
C11	C18	1.395435
C12	C14	1.414409
C12	C16	1.379879
C12	C15	1.472939
C13	C19	1.391918
C13	C20	1.393669
C14	C22	1.481939
C16	H29	1.077871
C17	H30	1.082536
C17	C21	1.385326
C18	H31	1.076852
C18	C23	1.386111
C19	H32	1.081822
C19	C26	1.378291
C20	H33	1.082245
C20	C25	1.378335
C21	C23	1.385550
C21	H35	1.081281
C22	H34	1.089099
C23	H36	1.081825
C24	H39	1.084450
C24	H37	1.087122
C24	H38	1.087071
C25	C27	1.382097
C26	C27	1.381813

Solvation input


CPCM Dielectric	-0.03270205Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1432.00057005	Eh
Nuclear Repulsion	2529.81182431	Eh
Electronic Energy	-3961.81239436	Eh
One Electron Energy	-6995.53295183	Eh
Two Electron Energy	3033.72055747	Eh
Potential Energy	-2858.67783773	Eh
Kinetic Energy	1426.67726767	Eh
Virial Ratio	2.00373126
Dispersion correction	-0.019993932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.34699	-18.88915	1.45784
y	-19.05511	19.38907	0.33396
z	3.64404	-3.18053	0.46351
μ [Debye]			3.97989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00057005	Eh
Final Single Point Energy	-1432.02056399
CPCM Dielectric	-0.03270205	Eh
Nuclear Repulsion	2529.81182431	Eh
Dispersion correction	-0.019993932	Eh

Report data

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