flusilazole_CONF66_octanol

Title:	flusilazole_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209081
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_CONF66_octanol
Si	-0.266399	0.367044	0.328631
F	5.505839	-0.888780	-0.677146
F	-3.538952	-4.651147	0.523750
N	-1.006691	2.828635	-0.818440
N	-2.059520	3.327122	-0.171890
N	-0.532947	4.926321	-0.521034
C	-0.929866	1.418549	-1.132655
C	1.544097	-0.013522	0.026304
C	-1.259303	-1.226388	0.353831
C	-0.491533	1.305089	1.932828
C	1.947238	-0.644821	-1.154702
C	-0.662579	-2.486522	0.404651
C	2.530639	0.312916	0.957764
C	-2.656030	-1.165703	0.366848
C	3.277185	-0.945780	-1.403017
C	-1.420338	-3.648383	0.461700
C	3.869713	0.023939	0.731914
C	-3.434746	-2.310854	0.425573
C	-0.101352	3.786857	-1.016196
C	4.215875	-0.602676	-0.448121
C	-2.796010	-3.535574	0.470487
C	-1.733795	4.588588	-0.019819
H	-0.295246	1.298293	-2.012550
H	-1.926460	1.094087	-1.434295
H	-1.542876	1.546977	2.101912
H	-0.159254	0.703505	2.782452
H	0.065938	2.243714	1.953979
H	1.216771	-0.920586	-1.907342
H	0.416491	-2.581552	0.400889
H	2.267632	0.803819	1.886784
H	-3.165746	-0.208841	0.332919
H	3.577372	-1.438177	-2.318788
H	-0.947771	-4.621295	0.498489
H	4.626646	0.281734	1.461218
H	-4.515289	-2.252105	0.436254
H	0.838687	3.614370	-1.517069
H	-2.393164	5.289093	0.469199

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	1.918647
Si1	C9	1.877637
Si1	C8	1.874601
Si1	C10	1.871914
F2	C20	1.341013
F3	C21	1.341381
N4	C7	1.446712
N4	C19	1.333017
N4	N5	1.332278
N5	C22	1.311685
N6	C22	1.344365
N6	C19	1.315233
C7	H23	1.091522
C7	H24	1.090625
C8	C11	1.398512
C8	C13	1.395509
C9	C14	1.398105
C9	C12	1.395206
C10	H26	1.092782
C10	H25	1.091980
C10	H27	1.091897
C11	C15	1.386000
C11	H28	1.084479
C12	C16	1.388299
C12	H29	1.083253
C13	C17	1.388393
C13	H30	1.083160
C14	C18	1.386080
C14	H31	1.084687
C15	C20	1.382276
C15	H32	1.082222
C16	C21	1.380318
C16	H33	1.082234
C17	C20	1.380202
C17	H34	1.082262
C18	C21	1.382006
C18	H35	1.082192
C19	H36	1.079027
C22	H37	1.079173

Solvation input


CPCM Dielectric	-0.02458900Eh
Parameters:
Epsilon	9.8629
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	-1272.30163281	Eh
Nuclear Repulsion	1833.44349259	Eh
Electronic Energy	-3105.74512541	Eh
One Electron Energy	-5384.57248784	Eh
Two Electron Energy	2278.82736244	Eh
Potential Energy	-2539.97351660	Eh
Kinetic Energy	1267.67188379	Eh
Virial Ratio	2.00365217
Dispersion correction	-0.017516170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.65637	4.04647	0.39010
y	9.59508	-10.52726	-0.93218
z	3.06293	-3.39645	-0.33352
μ [Debye]			2.70479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.30163281	Eh
Final Single Point Energy	-1272.31914898
CPCM Dielectric	-0.024589	Eh
Nuclear Repulsion	1833.44349259	Eh
Dispersion correction	-0.017516170	Eh

Report data

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