flusilazole_CONF30_water

Title:	flusilazole_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209058
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_CONF30_water
Si	-0.595410	0.341310	0.854388
F	4.810935	-0.256364	-1.641912
F	-3.884685	-4.654327	0.539858
N	-0.442893	2.728856	-0.518887
N	0.220073	2.679853	-1.673523
N	1.067606	4.287535	-0.358421
C	-1.430638	1.726757	-0.168827
C	1.106425	0.080896	0.119153
C	-1.622238	-1.219876	0.720031
C	-0.455758	0.916519	2.632484
C	1.294945	-0.709755	-1.016420
C	-1.049536	-2.474132	0.948252
C	2.213370	0.756774	0.635667
C	-2.987459	-1.169492	0.429436
C	2.538578	-0.833481	-1.617020
C	-1.801197	-3.638407	0.889780
C	3.466666	0.655500	0.048972
C	-3.760941	-2.320060	0.366543
C	0.079164	3.677687	0.256251
C	3.602210	-0.143036	-1.068549
C	-3.147665	-3.534963	0.599155
C	1.108983	3.630728	-1.528806
H	-1.859462	1.349713	-1.096467
H	-2.238881	2.210147	0.382094
H	0.056142	0.174193	3.247436
H	0.090948	1.856047	2.733222
H	-1.447741	1.071889	3.060483
H	0.461276	-1.247380	-1.452509
H	0.006733	-2.560301	1.174405
H	2.114396	1.382345	1.514481
H	-3.477441	-0.220956	0.244573
H	2.677512	-1.451624	-2.494119
H	-1.348373	-4.605256	1.065754
H	4.319329	1.183118	0.455755
H	-4.817611	-2.271014	0.139135
H	-0.300648	3.907817	1.239485
H	1.813534	3.864181	-2.311570

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	1.914168
Si1	C10	1.874031
Si1	C9	1.873427
Si1	C8	1.872065
F2	C20	1.342611
F3	C21	1.341525
N4	C7	1.449960
N4	N5	1.332332
N4	C19	1.331789
N5	C22	1.309682
N6	C22	1.342724
N6	C19	1.314060
C7	H24	1.091071
C7	H23	1.089297
C8	C11	1.396494
C8	C13	1.396039
C9	C12	1.397580
C9	C14	1.396715
C10	H26	1.091672
C10	H27	1.091491
C10	H25	1.091447
C11	C15	1.386597
C11	H28	1.083614
C12	C16	1.387065
C12	H29	1.083639
C13	C17	1.387522
C13	H30	1.083258
C14	C18	1.387817
C14	H31	1.083502
C15	C20	1.381611
C15	H32	1.081992
C16	C21	1.381354
C16	H33	1.082041
C17	C20	1.380176
C17	H34	1.082075
C18	C21	1.380654
C18	H35	1.081976
C19	H36	1.078873
C22	H37	1.078708

Solvation input


CPCM Dielectric	-0.03072181Eh
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	-1272.29136654	Eh
Nuclear Repulsion	1877.92569591	Eh
Electronic Energy	-3150.21706245	Eh
One Electron Energy	-5474.01298497	Eh
Two Electron Energy	2323.79592252	Eh
Potential Energy	-2540.00518354	Eh
Kinetic Energy	1267.71381700	Eh
Virial Ratio	2.00361087
Dispersion correction	-0.019174919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.47067	2.97067	-1.50000
y	8.87962	-9.27443	-0.39481
z	8.28422	-6.95960	1.32461
μ [Debye]			5.18457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.29136654	Eh
Final Single Point Energy	-1272.31054146
CPCM Dielectric	-0.03072181	Eh
Nuclear Repulsion	1877.92569591	Eh
Dispersion correction	-0.019174919	Eh

Report data

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