flusilazole_CONF50_water

Title:	flusilazole_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209040
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_CONF50_water
Si	-0.586272	0.408826	0.895713
F	4.808914	-0.208068	-1.628391
F	-3.624966	-4.750285	0.856719
N	-0.580211	2.634226	-0.794278
N	0.077819	2.394263	-1.927994
N	0.793152	4.309514	-1.003555
C	-1.495750	1.663368	-0.229305
C	1.122855	0.143880	0.173175
C	-1.560909	-1.188321	0.891620
C	-0.460354	1.137567	2.613995
C	2.110996	1.115334	0.353352
C	-1.813567	-1.886549	2.073927
C	1.436491	-0.962793	-0.615820
C	-2.038258	-1.735719	-0.302640
C	3.354054	1.011591	-0.250894
C	-2.509100	-3.087404	2.075183
C	2.677162	-1.096672	-1.223403
C	-2.733315	-2.935247	-0.328403
C	-0.137748	3.765651	-0.250816
C	3.609903	-0.096774	-1.034744
C	-2.953846	-3.589207	0.868198
C	0.883933	3.423146	-2.007726
H	-2.021362	1.183333	-1.054307
H	-2.251086	2.200972	0.346812
H	0.152338	0.526772	3.278617
H	-0.014468	2.134499	2.593267
H	-1.447131	1.242023	3.068357
H	1.923201	1.985725	0.971245
H	-1.467045	-1.500118	3.024421
H	0.708946	-1.749864	-0.772488
H	-1.871727	-1.229936	-1.246525
H	4.107198	1.776058	-0.113885
H	-2.699664	-3.620562	2.996925
H	2.908702	-1.960033	-1.832669
H	-3.095553	-3.349846	-1.259467
H	-0.531056	4.166304	0.670263
H	1.563856	3.538552	-2.836864

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	1.914861
Si1	C8	1.874399
Si1	C9	1.871046
Si1	C10	1.870671
F2	C20	1.342546
F3	C21	1.341132
N4	C7	1.449128
N4	N5	1.332628
N4	C19	1.330882
N5	C22	1.309495
N6	C22	1.342479
N6	C19	1.314906
C7	H24	1.091541
C7	H23	1.089647
C8	C11	1.397358
C8	C13	1.394850
C9	C14	1.397771
C9	C12	1.396140
C10	H26	1.092299
C10	H27	1.091368
C10	H25	1.090956
C11	C15	1.386026
C11	H28	1.083808
C12	C16	1.387739
C12	H29	1.082980
C13	C17	1.387928
C13	H30	1.083212
C14	C18	1.386591
C14	H31	1.083729
C15	C20	1.381431
C15	H32	1.081854
C16	C21	1.380731
C16	H33	1.081749
C17	C20	1.380360
C17	H34	1.081762
C18	C21	1.381359
C18	H35	1.081660
C19	H36	1.078703
C22	H37	1.078464

Solvation input


CPCM Dielectric	-0.03039101Eh
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	-1272.29156786	Eh
Nuclear Repulsion	1877.68756773	Eh
Electronic Energy	-3149.97913559	Eh
One Electron Energy	-5473.60480586	Eh
Two Electron Energy	2323.62567027	Eh
Potential Energy	-2540.01879343	Eh
Kinetic Energy	1267.72722558	Eh
Virial Ratio	2.00360041
Dispersion correction	-0.019126060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.84495	3.37518	-1.46977
y	9.57385	-9.81666	-0.24281
z	7.99652	-6.46045	1.53607
μ [Debye]			5.43891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29156786	Eh
Final Single Point Energy	-1272.31069392
CPCM Dielectric	-0.03039101	Eh
Nuclear Repulsion	1877.68756773	Eh
Dispersion correction	-0.019126060	Eh

Report data

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