flusilazole_CONF69_water

Title:	flusilazole_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209029
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H15F2N3Si
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flusilazole_CONF69_water
Si	-0.486927	0.362767	0.449059
F	5.320804	-0.516850	-0.736617
F	-3.340927	-4.905460	0.542285
N	-0.882324	2.784147	-0.915513
N	-1.468274	3.683271	-0.124914
N	0.247507	4.616801	-1.228723
C	-1.298916	1.398016	-0.931080
C	1.330992	0.124748	0.055176
C	-1.363754	-1.296106	0.459866
C	-0.694453	1.227337	2.096172
C	1.806658	0.065273	-1.257170
C	-2.672293	-1.391758	0.943214
C	2.255356	-0.043386	1.089852
C	-0.750948	-2.462811	0.000425
C	3.148436	-0.149875	-1.537489
C	-3.349421	-2.601372	0.974299
C	3.601264	-0.262568	0.835895
C	-1.407949	-3.685632	0.021141
C	0.138384	3.348570	-1.555252
C	4.020661	-0.311111	-0.479132
C	-2.697472	-3.728509	0.511693
C	-0.758374	4.760805	-0.352094
H	-1.082809	0.984820	-1.917288
H	-2.384565	1.369841	-0.829865
H	-0.335948	0.604204	2.917069
H	-0.141829	2.167012	2.129054
H	-1.742405	1.455759	2.295910
H	1.129887	0.177995	-2.095843
H	-3.187049	-0.511527	1.311086
H	1.934435	-0.004502	2.123949
H	0.263023	-2.433594	-0.379888
H	3.506128	-0.190155	-2.557872
H	-4.361314	-2.666530	1.351990
H	4.308789	-0.393069	1.644217
H	-0.924074	-4.585893	-0.334168
H	0.760216	2.815069	-2.256773
H	-0.987837	5.695036	0.135984

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Si1	C7	1.906791
Si1	C9	1.876380
Si1	C8	1.875267
Si1	C10	1.871772
F2	C20	1.341268
F3	C21	1.341709
N4	C7	1.447463
N4	N5	1.332970
N4	C19	1.330295
N5	C22	1.310209
N6	C22	1.342018
N6	C19	1.314130
C7	H23	1.090889
C7	H24	1.090721
C8	C13	1.397595
C8	C11	1.397157
C9	C12	1.398231
C9	C14	1.395642
C10	H25	1.091189
C10	H27	1.090997
C10	H26	1.090625
C11	C15	1.387529
C11	H28	1.083558
C12	C16	1.386591
C12	H29	1.084025
C13	C17	1.387084
C13	H30	1.083448
C14	C18	1.388298
C14	H31	1.083341
C15	C20	1.380903
C15	H32	1.082011
C16	C21	1.381839
C16	H33	1.082046
C17	C20	1.381139
C17	H34	1.082131
C18	C21	1.380344
C18	H35	1.082058
C19	H36	1.078624
C22	H37	1.078731

Solvation input


CPCM Dielectric	-0.02973982Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Si	2.4700
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1272.29267204	Eh
Nuclear Repulsion	1842.84046249	Eh
Electronic Energy	-3115.13313453	Eh
One Electron Energy	-5403.34905276	Eh
Two Electron Energy	2288.21591823	Eh
Potential Energy	-2540.00740979	Eh
Kinetic Energy	1267.71473775	Eh
Virial Ratio	2.00361117
Dispersion correction	-0.017826881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.13024	4.77008	-0.36016
y	9.00908	-10.17190	-1.16282
z	3.79996	-3.90785	-0.10789
μ [Debye]			3.10630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29267204	Eh
Final Single Point Energy	-1272.31049892
CPCM Dielectric	-0.02973982	Eh
Nuclear Repulsion	1842.84046249	Eh
Dispersion correction	-0.017826881	Eh

Report data

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