flusilazole_CONF55_water

Title:	flusilazole_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209036
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_CONF55_water
Si	0.337194	0.416910	1.386272
F	5.431424	-0.790040	-1.526844
F	-4.276537	-2.848772	-0.589680
N	-1.013012	2.321764	-0.126935
N	-0.412048	2.268350	-1.315916
N	-2.642709	2.277216	-1.568520
C	-0.270033	2.206812	1.107988
C	1.898418	0.065822	0.409011
C	-1.056119	-0.681422	0.782204
C	0.652128	0.207345	3.220370
C	2.204221	-1.236680	0.005909
C	-2.053642	-1.120998	1.654827
C	2.830984	1.067903	0.132225
C	-1.187573	-1.000744	-0.572260
C	3.389913	-1.537872	-0.649043
C	-3.143614	-1.853021	1.204905
C	4.025453	0.791999	-0.517777
C	-2.267449	-1.729763	-1.046399
C	-2.332964	2.307830	-0.291097
C	4.280007	-0.511534	-0.896503
C	-3.227099	-2.141509	-0.142671
C	-1.429763	2.248283	-2.142666
H	-0.945721	2.472067	1.923346
H	0.527993	2.950931	1.121062
H	-0.224714	0.452671	3.821709
H	0.949860	-0.814179	3.461816
H	1.460658	0.867241	3.541067
H	1.510134	-2.046417	0.198462
H	-1.993852	-0.896708	2.713174
H	2.639036	2.093125	0.424149
H	-0.438648	-0.680423	-1.286161
H	3.615008	-2.549899	-0.958954
H	-3.910847	-2.190850	1.888975
H	4.741962	1.575841	-0.725793
H	-2.359227	-1.971211	-2.097221
H	-3.025207	2.333858	0.535860
H	-1.283972	2.219161	-3.211515

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	1.910475
Si1	C8	1.875026
Si1	C9	1.874180
Si1	C10	1.872703
F2	C20	1.341885
F3	C21	1.342147
N4	C7	1.445775
N4	N5	1.333299
N4	C19	1.330194
N5	C22	1.311359
N6	C22	1.342281
N6	C19	1.314796
C7	H23	1.091661
C7	H24	1.091206
C8	C11	1.397325
C8	C13	1.396587
C9	C14	1.397791
C9	C12	1.396335
C10	H27	1.091801
C10	H25	1.091167
C10	H26	1.091078
C11	C15	1.387640
C11	H28	1.083747
C12	C16	1.387922
C12	H29	1.083503
C13	C17	1.387581
C13	H30	1.083118
C14	C18	1.386510
C14	H31	1.083120
C15	C20	1.380896
C15	H32	1.082087
C16	C21	1.380636
C16	H33	1.082001
C17	C20	1.381097
C17	H34	1.082157
C18	C21	1.381009
C18	H35	1.082103
C19	H36	1.078766
C22	H37	1.079139

Solvation input


CPCM Dielectric	-0.03088809Eh
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	-1272.29249024	Eh
Nuclear Repulsion	1897.31695807	Eh
Electronic Energy	-3169.60944831	Eh
One Electron Energy	-5513.15827664	Eh
Two Electron Energy	2343.54882833	Eh
Potential Energy	-2540.00107712	Eh
Kinetic Energy	1267.70858688	Eh
Virial Ratio	2.00361590
Dispersion correction	-0.019423456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06185	0.44145	0.37959
y	6.67246	-6.33787	0.33460
z	12.70226	-10.27970	2.42256
μ [Debye]			6.29056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29249024	Eh
Final Single Point Energy	-1272.3119137
CPCM Dielectric	-0.03088809	Eh
Nuclear Repulsion	1897.31695807	Eh
Dispersion correction	-0.019423456	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License